ethyl 3-[1-[(1R,3S)-3-(2,2,2-trifluoroethyl)-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoate;[(1S)-1-propan-2-yl-3-(4-pyridin-3-ylpiperidin-1-yl)cyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone;3-[1-[(1R,3S)-3-(2,2,2-trifluoroethyl)-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoic acid

C88H98F15N7O10 — CID 160983069

IUPACethyl 3-[1-[(1R,3S)-3-(2,2,2-trifluoroethyl)-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoate;[(1S)-1-propan-2-yl-3-(4-pyridin-3-ylpiperidin-1-yl)cyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone;3-[1-[(1R,3S)-3-(2,2,2-trifluoroethyl)-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoic acid
SMILESCC(C)[C@]1(C(=O)N2COc3ccc(C(F)(F)F)cc3C2)CCC(N2CCC(c3cccnc3)CC2)C1.CCOC(=O)c1cccc(C2CCN([C@@H]3CC[C@](CC(F)(F)F)(C(=O)N4COc5ccc(C(F)(F)F)cc5C4)C3)CC2)c1.O=C(O)c1cccc(C2CCN([C@@H]3CC[C@](CC(F)(F)F)(C(=O)N4COc5ccc(C(F)(F)F)cc5C4)C3)CC2)c1
InChIInChI=1S/C31H34F6N2O4.C29H30F6N2O4.C28H34F3N3O2/c1-2-42-27(40)22-5-3-4-21(14-22)20-9-12-38(13-10-20)25-8-11-29(16-25,18-30(32,33)34)28(41)39-17-23-15-24(31(35,36)37)6-7-26(23)43-19-39;30-28(31,32)16-27(26(40)37-15-21-13-22(29(33,34)35)4-5-24(21)41-17-37)9-6-23(14-27)36-10-7-18(8-11-36)19-2-1-3-20(12-19)25(38)39;1-19(2)27(26(35)34-17-22-14-23(28(29,30)31)5-6-25(22)36-18-34)10-7-24(15-27)33-12-8-20(9-13-33)21-4-3-11-32-16-21/h3-7,14-15,20,25H,2,8-13,16-19H2,1H3;1-5,12-13,18,23H,6-11,14-17H2,(H,38,39);3-6,11,14,16,19-20,24H,7-10,12-13,15,17-18H2,1-2H3/t25-,29+;23-,27+;24?,27-/m110/s1
InChIKeySZTQIOIQUYKPSJ-XPRLYMPCSA-N
MW1698.76 g/mol
LogP19.24
Rot. Bonds15

About ethyl 3-[1-[(1R,3S)-3-(2,2,2-trifluoroethyl)-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoate;[(1S)-1-propan-2-yl-3-(4-pyridin-3-ylpiperidin-1-yl)cyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone;3-[1-[(1R,3S)-3-(2,2,2-trifluoroethyl)-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoic acid

ethyl 3-[1-[(1R,3S)-3-(2,2,2-trifluoroethyl)-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoate;[(1S)-1-propan-2-yl-3-(4-pyridin-3-ylpiperidin-1-yl)cyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone;3-[1-[(1R,3S)-3-(2,2,2-trifluoroethyl)-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoic acid (PubChem CID 160983069) has the molecular formula C88H98F15N7O10 and a molecular weight of 1698.76 g/mol. Its IUPAC name is ethyl 3-[1-[(1R,3S)-3-(2,2,2-trifluoroethyl)-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoate;[(1S)-1-propan-2-yl-3-(4-pyridin-3-ylpiperidin-1-yl)cyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone;3-[1-[(1R,3S)-3-(2,2,2-trifluoroethyl)-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoic acid.

Molecular Properties

Compound Nameethyl 3-[1-[(1R,3S)-3-(2,2,2-trifluoroethyl)-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoate;[(1S)-1-propan-2-yl-3-(4-pyridin-3-ylpiperidin-1-yl)cyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone;3-[1-[(1R,3S)-3-(2,2,2-trifluoroethyl)-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoic acid
PubChem CID160983069
Molecular FormulaC88H98F15N7O10
Molecular Weight1698.76 g/mol
Exact Mass1697.71
IUPAC Nameethyl 3-[1-[(1R,3S)-3-(2,2,2-trifluoroethyl)-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoate;[(1S)-1-propan-2-yl-3-(4-pyridin-3-ylpiperidin-1-yl)cyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone;3-[1-[(1R,3S)-3-(2,2,2-trifluoroethyl)-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoic acid
SMILESCC(C)[C@]1(C(=O)N2COc3ccc(C(F)(F)F)cc3C2)CCC(N2CCC(c3cccnc3)CC2)C1.CCOC(=O)c1cccc(C2CCN([C@@H]3CC[C@](CC(F)(F)F)(C(=O)N4COc5ccc(C(F)(F)F)cc5C4)C3)CC2)c1.O=C(O)c1cccc(C2CCN([C@@H]3CC[C@](CC(F)(F)F)(C(=O)N4COc5ccc(C(F)(F)F)cc5C4)C3)CC2)c1
InChIInChI=1S/C31H34F6N2O4.C29H30F6N2O4.C28H34F3N3O2/c1-2-42-27(40)22-5-3-4-21(14-22)20-9-12-38(13-10-20)25-8-11-29(16-25,18-30(32,33)34)28(41)39-17-23-15-24(31(35,36)37)6-7-26(23)43-19-39;30-28(31,32)16-27(26(40)37-15-21-13-22(29(33,34)35)4-5-24(21)41-17-37)9-6-23(14-27)36-10-7-18(8-11-36)19-2-1-3-20(12-19)25(38)39;1-19(2)27(26(35)34-17-22-14-23(28(29,30)31)5-6-25(22)36-18-34)10-7-24(15-27)33-12-8-20(9-13-33)21-4-3-11-32-16-21/h3-7,14-15,20,25H,2,8-13,16-19H2,1H3;1-5,12-13,18,23H,6-11,14-17H2,(H,38,39);3-6,11,14,16,19-20,24H,7-10,12-13,15,17-18H2,1-2H3/t25-,29+;23-,27+;24?,27-/m110/s1
InChIKeySZTQIOIQUYKPSJ-XPRLYMPCSA-N
XLogP19.24
TPSA174.83 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001698.76
LogP ≤ 519.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze ethyl 3-[1-[(1R,3S)-3-(2,2,2-trifluoroethyl)-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoate;[(1S)-1-propan-2-yl-3-(4-pyridin-3-ylpiperidin-1-yl)cyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone;3-[1-[(1R,3S)-3-(2,2,2-trifluoroethyl)-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-[(1R,3S)-3-(2,2,2-trifluoroethyl)-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoate;[(1S)-1-propan-2-yl-3-(4-pyridin-3-ylpiperidin-1-yl)cyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone;3-[1-[(1R,3S)-3-(2,2,2-trifluoroethyl)-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoic acid?
The IUPAC name of ethyl 3-[1-[(1R,3S)-3-(2,2,2-trifluoroethyl)-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoate;[(1S)-1-propan-2-yl-3-(4-pyridin-3-ylpiperidin-1-yl)cyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone;3-[1-[(1R,3S)-3-(2,2,2-trifluoroethyl)-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoic acid (CID 160983069) is ethyl 3-[1-[(1R,3S)-3-(2,2,2-trifluoroethyl)-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoate;[(1S)-1-propan-2-yl-3-(4-pyridin-3-ylpiperidin-1-yl)cyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone;3-[1-[(1R,3S)-3-(2,2,2-trifluoroethyl)-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoic acid.
What is the SMILES notation for ethyl 3-[1-[(1R,3S)-3-(2,2,2-trifluoroethyl)-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoate;[(1S)-1-propan-2-yl-3-(4-pyridin-3-ylpiperidin-1-yl)cyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone;3-[1-[(1R,3S)-3-(2,2,2-trifluoroethyl)-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoic acid?
The canonical SMILES for ethyl 3-[1-[(1R,3S)-3-(2,2,2-trifluoroethyl)-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoate;[(1S)-1-propan-2-yl-3-(4-pyridin-3-ylpiperidin-1-yl)cyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone;3-[1-[(1R,3S)-3-(2,2,2-trifluoroethyl)-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoic acid is CC(C)[C@]1(C(=O)N2COc3ccc(C(F)(F)F)cc3C2)CCC(N2CCC(c3cccnc3)CC2)C1.CCOC(=O)c1cccc(C2CCN([C@@H]3CC[C@](CC(F)(F)F)(C(=O)N4COc5ccc(C(F)(F)F)cc5C4)C3)CC2)c1.O=C(O)c1cccc(C2CCN([C@@H]3CC[C@](CC(F)(F)F)(C(=O)N4COc5ccc(C(F)(F)F)cc5C4)C3)CC2)c1.
What is the InChIKey of ethyl 3-[1-[(1R,3S)-3-(2,2,2-trifluoroethyl)-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoate;[(1S)-1-propan-2-yl-3-(4-pyridin-3-ylpiperidin-1-yl)cyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone;3-[1-[(1R,3S)-3-(2,2,2-trifluoroethyl)-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoic acid?
The InChIKey is SZTQIOIQUYKPSJ-XPRLYMPCSA-N. The full InChI is InChI=1S/C31H34F6N2O4.C29H30F6N2O4.C28H34F3N3O2/c1-2-42-27(40)22-5-3-4-21(14-22)20-9-12-38(13-10-20)25-8-11-29(16-25,18-30(32,33)34)28(41)39-17-23-15-24(31(35,36)37)6-7-26(23)43-19-39;30-28(31,32)16-27(26(40)37-15-21-13-22(29(33,34)35)4-5-24(21)41-17-37)9-6-23(14-27)36-10-7-18(8-11-36)19-2-1-3-20(12-19)25(38)39;1-19(2)27(26(35)34-17-22-14-23(28(29,30)31)5-6-25(22)36-18-34)10-7-24(15-27)33-12-8-20(9-13-33)21-4-3-11-32-16-21/h3-7,14-15,20,25H,2,8-13,16-19H2,1H3;1-5,12-13,18,23H,6-11,14-17H2,(H,38,39);3-6,11,14,16,19-20,24H,7-10,12-13,15,17-18H2,1-2H3/t25-,29+;23-,27+;24?,27-/m110/s1.
What are the key properties of ethyl 3-[1-[(1R,3S)-3-(2,2,2-trifluoroethyl)-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoate;[(1S)-1-propan-2-yl-3-(4-pyridin-3-ylpiperidin-1-yl)cyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone;3-[1-[(1R,3S)-3-(2,2,2-trifluoroethyl)-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoic acid?
ethyl 3-[1-[(1R,3S)-3-(2,2,2-trifluoroethyl)-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoate;[(1S)-1-propan-2-yl-3-(4-pyridin-3-ylpiperidin-1-yl)cyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone;3-[1-[(1R,3S)-3-(2,2,2-trifluoroethyl)-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoic acid has a molecular weight of 1698.76 g/mol, XLogP of 19.24, 15 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[1-[(1R,3S)-3-(2,2,2-trifluoroethyl)-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoate;[(1S)-1-propan-2-yl-3-(4-pyridin-3-ylpiperidin-1-yl)cyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone;3-[1-[(1R,3S)-3-(2,2,2-trifluoroethyl)-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoic acid is sourced from PubChem (CID 160983069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).