ethyl 3-[(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoate

C32H38F4N2O4 — CID 122700692

IUPACethyl 3-[(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoate
SMILESCCOC(=O)c1cccc([C@@H]2CCN([C@@H]3CC[C@@](C(=O)NCc4cc(F)cc(C(F)(F)F)c4)(C4CC4)OC3)C[C@H]2C)c1
InChIInChI=1S/C32H38F4N2O4/c1-3-41-29(39)23-6-4-5-22(15-23)28-10-12-38(18-20(28)2)27-9-11-31(42-19-27,24-7-8-24)30(40)37-17-21-13-25(32(34,35)36)16-26(33)14-21/h4-6,13-16,20,24,27-28H,3,7-12,17-19H2,1-2H3,(H,37,40)/t20-,27-,28-,31+/m1/s1
InChIKeyRMIPSZHKBJXMSI-UZRWQFJNSA-N
MW590.66 g/mol
LogP6.09
Rot. Bonds8

About ethyl 3-[(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoate

ethyl 3-[(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoate (PubChem CID 122700692) has the molecular formula C32H38F4N2O4 and a molecular weight of 590.66 g/mol. Its IUPAC name is ethyl 3-[(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-[(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoate
PubChem CID122700692
Molecular FormulaC32H38F4N2O4
Molecular Weight590.66 g/mol
Exact Mass590.28
IUPAC Nameethyl 3-[(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoate
SMILESCCOC(=O)c1cccc([C@@H]2CCN([C@@H]3CC[C@@](C(=O)NCc4cc(F)cc(C(F)(F)F)c4)(C4CC4)OC3)C[C@H]2C)c1
InChIInChI=1S/C32H38F4N2O4/c1-3-41-29(39)23-6-4-5-22(15-23)28-10-12-38(18-20(28)2)27-9-11-31(42-19-27,24-7-8-24)30(40)37-17-21-13-25(32(34,35)36)16-26(33)14-21/h4-6,13-16,20,24,27-28H,3,7-12,17-19H2,1-2H3,(H,37,40)/t20-,27-,28-,31+/m1/s1
InChIKeyRMIPSZHKBJXMSI-UZRWQFJNSA-N
XLogP6.09
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.66
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 3-[(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoate with MolForge

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Related Compounds

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
2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide
CID 131992276
(2S)-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-(4-pyridin-3-ylpiperidin-1-yl)oxane-2-carboxamide
CID 145191747
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
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3R)-3-methyl-4-phenylpiperidin-1-yl]-1-propan-2-ylcyclopentane-1-carboxamide
CID 59050109
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
4-fluoro-3-[1-[(3R,6R)-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]-6-methyloxan-3-yl]piperidin-4-yl]benzoic acid
CID 146521601
(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;3-[1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]-4-methylbenzoic acid;5-[1-[(6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]pyridine-3-carboxylic acid;(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]carbamoyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[2-[3-(trifluoromethyl)phenyl]ethylcarbamoyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid
CID 165032655
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yloxane-2-carboxamide
CID 145191749
(4R)-1-[(3R,6S)-6-acetyl-6-cyclopropyloxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid
CID 131992334
(3S,4R)-1-[(3R,6S)-6-acetyl-6-cyclopropyloxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid
CID 131992370
(3S)-1-[(6S)-6-acetyl-6-cyclopropyloxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid
CID 145191737

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoate?
The IUPAC name of 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) is ethyl 3-[(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoate.
What is the SMILES notation for ethyl 3-[(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoate?
The canonical SMILES for ethyl 3-[(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoate is CCOC(=O)c1cccc([C@@H]2CCN([C@@H]3CC[C@@](C(=O)NCc4cc(F)cc(C(F)(F)F)c4)(C4CC4)OC3)C[C@H]2C)c1.
What is the InChIKey of ethyl 3-[(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoate?
The InChIKey is RMIPSZHKBJXMSI-UZRWQFJNSA-N. The full InChI is InChI=1S/C32H38F4N2O4/c1-3-41-29(39)23-6-4-5-22(15-23)28-10-12-38(18-20(28)2)27-9-11-31(42-19-27,24-7-8-24)30(40)37-17-21-13-25(32(34,35)36)16-26(33)14-21/h4-6,13-16,20,24,27-28H,3,7-12,17-19H2,1-2H3,(H,37,40)/t20-,27-,28-,31+/m1/s1.
What are the key properties of ethyl 3-[(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoate?
ethyl 3-[(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoate has a molecular weight of 590.66 g/mol, XLogP of 6.09, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoate is sourced from PubChem (CID 122700692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).