4-fluoro-3-[1-[(3R,6R)-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]-6-methyloxan-3-yl]piperidin-4-yl]benzoic acid

C27H29F5N2O4 — CID 146521601

IUPAC4-fluoro-3-[1-[(3R,6R)-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]-6-methyloxan-3-yl]piperidin-4-yl]benzoic acid
SMILESC[C@]1(C(=O)NCc2cc(F)cc(C(F)(F)F)c2)CC[C@@H](N2CCC(c3cc(C(=O)O)ccc3F)CC2)CO1
InChIInChI=1S/C27H29F5N2O4/c1-26(25(37)33-14-16-10-19(27(30,31)32)13-20(28)11-16)7-4-21(15-38-26)34-8-5-17(6-9-34)22-12-18(24(35)36)2-3-23(22)29/h2-3,10-13,17,21H,4-9,14-15H2,1H3,(H,33,37)(H,35,36)/t21-,26-/m1/s1
InChIKeyOKDSAXBCQSVBKL-QFQXNSOFSA-N
MW540.53 g/mol
LogP5.12
Rot. Bonds6

About 4-fluoro-3-[1-[(3R,6R)-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]-6-methyloxan-3-yl]piperidin-4-yl]benzoic acid

4-fluoro-3-[1-[(3R,6R)-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]-6-methyloxan-3-yl]piperidin-4-yl]benzoic acid (PubChem CID 146521601) has the molecular formula C27H29F5N2O4 and a molecular weight of 540.53 g/mol. Its IUPAC name is 4-fluoro-3-[1-[(3R,6R)-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]-6-methyloxan-3-yl]piperidin-4-yl]benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-[1-[(3R,6R)-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]-6-methyloxan-3-yl]piperidin-4-yl]benzoic acid
PubChem CID146521601
Molecular FormulaC27H29F5N2O4
Molecular Weight540.53 g/mol
Exact Mass540.20
IUPAC Name4-fluoro-3-[1-[(3R,6R)-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]-6-methyloxan-3-yl]piperidin-4-yl]benzoic acid
SMILESC[C@]1(C(=O)NCc2cc(F)cc(C(F)(F)F)c2)CC[C@@H](N2CCC(c3cc(C(=O)O)ccc3F)CC2)CO1
InChIInChI=1S/C27H29F5N2O4/c1-26(25(37)33-14-16-10-19(27(30,31)32)13-20(28)11-16)7-4-21(15-38-26)34-8-5-17(6-9-34)22-12-18(24(35)36)2-3-23(22)29/h2-3,10-13,17,21H,4-9,14-15H2,1H3,(H,33,37)(H,35,36)/t21-,26-/m1/s1
InChIKeyOKDSAXBCQSVBKL-QFQXNSOFSA-N
XLogP5.12
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.53
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide
CID 131992276
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yloxane-2-carboxamide
CID 145191749
(2S)-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-(4-pyridin-3-ylpiperidin-1-yl)oxane-2-carboxamide
CID 145191747
1-(2-acetamidopropan-2-yl)-3-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]cyclopentane-1-carboxamide
CID 59888783
cis-(1S,3R)-1-(2-acetamidopropan-2-yl)-3-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]cyclopentane-1-carboxamide
CID 59050027
3-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-[2-(methylcarbamoyl)cyclopropyl]cyclopentane-1-carboxamide
CID 59049897
(2S)-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-methoxy-5-(trifluoromethyl)phenyl]methyl]-2-propan-2-yloxane-2-carboxamide
CID 131992284
methyl 2-fluoro-5-[1-[(3R,6R)-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]benzoate
CID 145191711
5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yl-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]oxane-2-carboxamide
CID 166797262
cis-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(4-fluorophenyl)piperidin-1-yl]-1-(2-hydroxypropan-2-yl)cyclopentane-1-carboxamide
CID 10144709
1-(aminomethyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(4-fluorophenyl)piperidin-1-yl]cyclopentane-1-carboxamide
CID 59049919
(1S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(2-hydroxypropan-2-yl)-3-(4-phenylpiperidin-1-yl)cyclopentane-1-carboxamide
CID 59049976

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[1-[(3R,6R)-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]-6-methyloxan-3-yl]piperidin-4-yl]benzoic acid?
The IUPAC name of 4-fluoro-3-[1-[(3R,6R)-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]-6-methyloxan-3-yl]piperidin-4-yl]benzoic acid (CID 146521601) is 4-fluoro-3-[1-[(3R,6R)-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]-6-methyloxan-3-yl]piperidin-4-yl]benzoic acid.
What is the SMILES notation for 4-fluoro-3-[1-[(3R,6R)-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]-6-methyloxan-3-yl]piperidin-4-yl]benzoic acid?
The canonical SMILES for 4-fluoro-3-[1-[(3R,6R)-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]-6-methyloxan-3-yl]piperidin-4-yl]benzoic acid is C[C@]1(C(=O)NCc2cc(F)cc(C(F)(F)F)c2)CC[C@@H](N2CCC(c3cc(C(=O)O)ccc3F)CC2)CO1.
What is the InChIKey of 4-fluoro-3-[1-[(3R,6R)-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]-6-methyloxan-3-yl]piperidin-4-yl]benzoic acid?
The InChIKey is OKDSAXBCQSVBKL-QFQXNSOFSA-N. The full InChI is InChI=1S/C27H29F5N2O4/c1-26(25(37)33-14-16-10-19(27(30,31)32)13-20(28)11-16)7-4-21(15-38-26)34-8-5-17(6-9-34)22-12-18(24(35)36)2-3-23(22)29/h2-3,10-13,17,21H,4-9,14-15H2,1H3,(H,33,37)(H,35,36)/t21-,26-/m1/s1.
What are the key properties of 4-fluoro-3-[1-[(3R,6R)-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]-6-methyloxan-3-yl]piperidin-4-yl]benzoic acid?
4-fluoro-3-[1-[(3R,6R)-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]-6-methyloxan-3-yl]piperidin-4-yl]benzoic acid has a molecular weight of 540.53 g/mol, XLogP of 5.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[1-[(3R,6R)-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]-6-methyloxan-3-yl]piperidin-4-yl]benzoic acid is sourced from PubChem (CID 146521601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).