3-[(3R,4S)-1-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid

C32H34F6N2O5 — CID 122700534

IUPAC3-[(3R,4S)-1-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid
SMILESC[C@H]1CN([C@@H]2CC[C@@](C(=O)N3COc4c(cc(C(F)(F)F)cc4C(F)(F)F)C3)(C3CC3)OC2)CC[C@@H]1c1cccc(C(=O)O)c1
InChIInChI=1S/C32H34F6N2O5/c1-18-14-39(10-8-25(18)19-3-2-4-20(11-19)28(41)42)24-7-9-30(45-16-24,22-5-6-22)29(43)40-15-21-12-23(31(33,34)35)13-26(32(36,37)38)27(21)44-17-40/h2-4,11-13,18,22,24-25H,5-10,14-17H2,1H3,(H,41,42)/t18-,24+,25-,30-/m0/s1
InChIKeyVXPSSRNZUPNDRV-IFYCLVCUSA-N
MW640.62 g/mol
LogP6.55
Rot. Bonds5

About 3-[(3R,4S)-1-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid

3-[(3R,4S)-1-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid (PubChem CID 122700534) has the molecular formula C32H34F6N2O5 and a molecular weight of 640.62 g/mol. Its IUPAC name is 3-[(3R,4S)-1-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid.

Molecular Properties

Compound Name3-[(3R,4S)-1-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid
PubChem CID122700534
Molecular FormulaC32H34F6N2O5
Molecular Weight640.62 g/mol
Exact Mass640.24
IUPAC Name3-[(3R,4S)-1-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid
SMILESC[C@H]1CN([C@@H]2CC[C@@](C(=O)N3COc4c(cc(C(F)(F)F)cc4C(F)(F)F)C3)(C3CC3)OC2)CC[C@@H]1c1cccc(C(=O)O)c1
InChIInChI=1S/C32H34F6N2O5/c1-18-14-39(10-8-25(18)19-3-2-4-20(11-19)28(41)42)24-7-9-30(45-16-24,22-5-6-22)29(43)40-15-21-12-23(31(33,34)35)13-26(32(36,37)38)27(21)44-17-40/h2-4,11-13,18,22,24-25H,5-10,14-17H2,1H3,(H,41,42)/t18-,24+,25-,30-/m0/s1
InChIKeyVXPSSRNZUPNDRV-IFYCLVCUSA-N
XLogP6.55
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.62
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[(3R,4S)-1-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-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

Related Compounds

3-[1-[(1R,3S)-3-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-3-propan-2-ylcyclopentyl]piperidin-4-yl]benzoic acid
CID 58617150
methyl 5-[(2S)-4-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoate
CID 164768912
ethyl 3-[(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoate
CID 122700692
5-[(3R,4S)-1-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]-2-fluorobenzoic acid;5-[(3R,4S)-1-[4-[5-chloro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-cyclopropylcyclohexyl]-3-methylpiperidin-4-yl]-2-fluorobenzoic acid;5-[(3R,4S)-1-[(3R,6S)-6-[[3-chloro-5-(trifluoromethyl)phenyl]methylcarbamoyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]-2-fluorobenzoic acid;3-[(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[[3-ethoxy-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-methoxy-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid
CID 157380415
(3S)-3-[(8R)-1-[(6S)-6-[8-chloro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-8-methylazonan-5-yl]butanoic acid
CID 134384232
[(2S,5R)-2-cyclopropyl-5-[4-(4-fluoro-3-methylphenyl)piperidin-1-yl]oxan-2-yl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 134384234
5-[(3R,4S)-1-[(6S)-6-cyclopropyl-6-[[3-methoxy-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-3-methylpiperidin-4-yl]-2-fluorobenzoic acid
CID 131992354
[(2S,5R)-2-cyclopropyl-5-[4-(4-fluoro-3-methylphenyl)piperidin-1-yl]oxan-2-yl]-[(4R)-4-hydroxy-4-methyl-7-(trifluoromethyl)-1,3-dihydroisoquinolin-2-yl]methanone
CID 134384213
4-[1-[(3R,6S)-6-acetyl-6-cyclopropyloxan-3-yl]piperidin-4-yl]benzoic acid
CID 146521616
5-[(2S)-4-[(6S)-6-[5-chloro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid
CID 131992312
[8-chloro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]-(2-cyclopropyl-5-methyloxan-2-yl)methanone;2-fluoro-5-[(4S)-3-methylheptan-4-yl]benzoic acid
CID 145191861
5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[4,4-dimethyl-7-(trifluoromethyl)-1,3-dihydroisoquinoline-2-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid
CID 167069031

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4S)-1-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid?
The IUPAC name of 3-[(3R,4S)-1-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid (CID 122700534) is 3-[(3R,4S)-1-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid.
What is the SMILES notation for 3-[(3R,4S)-1-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid?
The canonical SMILES for 3-[(3R,4S)-1-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid is C[C@H]1CN([C@@H]2CC[C@@](C(=O)N3COc4c(cc(C(F)(F)F)cc4C(F)(F)F)C3)(C3CC3)OC2)CC[C@@H]1c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(3R,4S)-1-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid?
The InChIKey is VXPSSRNZUPNDRV-IFYCLVCUSA-N. The full InChI is InChI=1S/C32H34F6N2O5/c1-18-14-39(10-8-25(18)19-3-2-4-20(11-19)28(41)42)24-7-9-30(45-16-24,22-5-6-22)29(43)40-15-21-12-23(31(33,34)35)13-26(32(36,37)38)27(21)44-17-40/h2-4,11-13,18,22,24-25H,5-10,14-17H2,1H3,(H,41,42)/t18-,24+,25-,30-/m0/s1.
What are the key properties of 3-[(3R,4S)-1-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid?
3-[(3R,4S)-1-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid has a molecular weight of 640.62 g/mol, XLogP of 6.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4S)-1-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid is sourced from PubChem (CID 122700534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).