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

C31H34ClF3N2O5 — CID 122700544

IUPAC3-[(3R,4S)-1-[(3R,6S)-6-[8-chloro-6-(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(Cl)cc(C(F)(F)F)cc4C3)(C3CC3)OC2)CC[C@@H]1c1cccc(C(=O)O)c1
InChIInChI=1S/C31H34ClF3N2O5/c1-18-14-36(10-8-25(18)19-3-2-4-20(11-19)28(38)39)24-7-9-30(42-16-24,22-5-6-22)29(40)37-15-21-12-23(31(33,34)35)13-26(32)27(21)41-17-37/h2-4,11-13,18,22,24-25H,5-10,14-17H2,1H3,(H,38,39)/t18-,24+,25-,30-/m0/s1
InChIKeyGOTMAHBHCPXLEE-IFYCLVCUSA-N
MW607.07 g/mol
LogP6.19
Rot. Bonds5

About 3-[(3R,4S)-1-[(3R,6S)-6-[8-chloro-6-(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-[8-chloro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid (PubChem CID 122700544) has the molecular formula C31H34ClF3N2O5 and a molecular weight of 607.07 g/mol. Its IUPAC name is 3-[(3R,4S)-1-[(3R,6S)-6-[8-chloro-6-(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-[8-chloro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid
PubChem CID122700544
Molecular FormulaC31H34ClF3N2O5
Molecular Weight607.07 g/mol
Exact Mass606.21
IUPAC Name3-[(3R,4S)-1-[(3R,6S)-6-[8-chloro-6-(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(Cl)cc(C(F)(F)F)cc4C3)(C3CC3)OC2)CC[C@@H]1c1cccc(C(=O)O)c1
InChIInChI=1S/C31H34ClF3N2O5/c1-18-14-36(10-8-25(18)19-3-2-4-20(11-19)28(38)39)24-7-9-30(42-16-24,22-5-6-22)29(40)37-15-21-12-23(31(33,34)35)13-26(32)27(21)41-17-37/h2-4,11-13,18,22,24-25H,5-10,14-17H2,1H3,(H,38,39)/t18-,24+,25-,30-/m0/s1
InChIKeyGOTMAHBHCPXLEE-IFYCLVCUSA-N
XLogP6.19
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.07
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

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
ethyl 3-[(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoate
CID 122700564
5-[1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid
CID 122700620
3-[(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid
CID 122700654
ethyl 3-[(3R,4S)-1-[(3R,6S)-6-[8-chloro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]benzoate
CID 122700677
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
CID 122700955
methyl 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]benzoate
CID 124084038
methyl 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-fluorobenzoate
CID 124084046
3-[(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid
CID 124084056
5-[(3R,4S)-1-[(3R,6S)-6-[8-chloro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]-2-fluorobenzoic acid
CID 124084057
[8-chloro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]-[(2S,5R)-2-cyclopropyl-5-[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]oxan-2-yl]methanone
CID 124084058
5-[1-[(3R,6S)-6-cyclopropyl-6-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid
CID 124084061

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4S)-1-[(3R,6S)-6-[8-chloro-6-(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-[8-chloro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid (CID 122700544) is 3-[(3R,4S)-1-[(3R,6S)-6-[8-chloro-6-(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-[8-chloro-6-(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-[8-chloro-6-(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(Cl)cc(C(F)(F)F)cc4C3)(C3CC3)OC2)CC[C@@H]1c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(3R,4S)-1-[(3R,6S)-6-[8-chloro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid?
The InChIKey is GOTMAHBHCPXLEE-IFYCLVCUSA-N. The full InChI is InChI=1S/C31H34ClF3N2O5/c1-18-14-36(10-8-25(18)19-3-2-4-20(11-19)28(38)39)24-7-9-30(42-16-24,22-5-6-22)29(40)37-15-21-12-23(31(33,34)35)13-26(32)27(21)41-17-37/h2-4,11-13,18,22,24-25H,5-10,14-17H2,1H3,(H,38,39)/t18-,24+,25-,30-/m0/s1.
What are the key properties of 3-[(3R,4S)-1-[(3R,6S)-6-[8-chloro-6-(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-[8-chloro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid has a molecular weight of 607.07 g/mol, XLogP of 6.19, 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-[8-chloro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid is sourced from PubChem (CID 122700544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).