methyl 2-fluoro-5-[1-[(3R,6R)-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]benzoate

C27H29F5N2O4 — CID 145191711

IUPACmethyl 2-fluoro-5-[1-[(3R,6R)-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]benzoate
SMILESCOC(=O)c1cc(C2CCN([C@@H]3CC[C@H](C(=O)NCc4cc(F)cc(C(F)(F)F)c4)OC3)CC2)ccc1F
InChIInChI=1S/C27H29F5N2O4/c1-37-26(36)22-12-18(2-4-23(22)29)17-6-8-34(9-7-17)21-3-5-24(38-15-21)25(35)33-14-16-10-19(27(30,31)32)13-20(28)11-16/h2,4,10-13,17,21,24H,3,5-9,14-15H2,1H3,(H,33,35)/t21-,24-/m1/s1
InChIKeyQLLKHUGOTDLBIB-ZJSXRUAMSA-N
MW540.53 g/mol
LogP4.81
Rot. Bonds6

About methyl 2-fluoro-5-[1-[(3R,6R)-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]benzoate

methyl 2-fluoro-5-[1-[(3R,6R)-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]benzoate (PubChem CID 145191711) has the molecular formula C27H29F5N2O4 and a molecular weight of 540.53 g/mol. Its IUPAC name is methyl 2-fluoro-5-[1-[(3R,6R)-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-5-[1-[(3R,6R)-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]benzoate
PubChem CID145191711
Molecular FormulaC27H29F5N2O4
Molecular Weight540.53 g/mol
Exact Mass540.20
IUPAC Namemethyl 2-fluoro-5-[1-[(3R,6R)-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]benzoate
SMILESCOC(=O)c1cc(C2CCN([C@@H]3CC[C@H](C(=O)NCc4cc(F)cc(C(F)(F)F)c4)OC3)CC2)ccc1F
InChIInChI=1S/C27H29F5N2O4/c1-37-26(36)22-12-18(2-4-23(22)29)17-6-8-34(9-7-17)21-3-5-24(38-15-21)25(35)33-14-16-10-19(27(30,31)32)13-20(28)11-16/h2,4,10-13,17,21,24H,3,5-9,14-15H2,1H3,(H,33,35)/t21-,24-/m1/s1
InChIKeyQLLKHUGOTDLBIB-ZJSXRUAMSA-N
XLogP4.81
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.53
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-fluoro-5-[1-[(3R,6R)-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]benzoate 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

2-fluoro-5-[4-[6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-1,4-diazepan-1-yl]benzoic acid
CID 166797141
benzyl 5-[4-(4-fluoro-3-methoxycarbonylphenyl)piperidin-1-yl]oxane-2-carboxylate
CID 166797070
2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide
CID 131992276
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)-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-methoxy-5-(trifluoromethyl)phenyl]methyl]-2-propan-2-yloxane-2-carboxamide
CID 131992284
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yloxane-2-carboxamide
CID 145191749
methyl 5-cyclopropyl-2-fluorobenzoate
CID 126696591
5-[1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]-methylcarbamoyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid
CID 122700682
(2S)-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-(4-pyridin-3-ylpiperidin-1-yl)oxane-2-carboxamide
CID 145191747
3-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-[2-(methylcarbamoyl)cyclopropyl]cyclopentane-1-carboxamide
CID 59049897
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

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-5-[1-[(3R,6R)-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]benzoate?
The IUPAC name of methyl 2-fluoro-5-[1-[(3R,6R)-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]benzoate (CID 145191711) is methyl 2-fluoro-5-[1-[(3R,6R)-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]benzoate.
What is the SMILES notation for methyl 2-fluoro-5-[1-[(3R,6R)-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]benzoate?
The canonical SMILES for methyl 2-fluoro-5-[1-[(3R,6R)-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]benzoate is COC(=O)c1cc(C2CCN([C@@H]3CC[C@H](C(=O)NCc4cc(F)cc(C(F)(F)F)c4)OC3)CC2)ccc1F.
What is the InChIKey of methyl 2-fluoro-5-[1-[(3R,6R)-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]benzoate?
The InChIKey is QLLKHUGOTDLBIB-ZJSXRUAMSA-N. The full InChI is InChI=1S/C27H29F5N2O4/c1-37-26(36)22-12-18(2-4-23(22)29)17-6-8-34(9-7-17)21-3-5-24(38-15-21)25(35)33-14-16-10-19(27(30,31)32)13-20(28)11-16/h2,4,10-13,17,21,24H,3,5-9,14-15H2,1H3,(H,33,35)/t21-,24-/m1/s1.
What are the key properties of methyl 2-fluoro-5-[1-[(3R,6R)-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]benzoate?
methyl 2-fluoro-5-[1-[(3R,6R)-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]benzoate has a molecular weight of 540.53 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-5-[1-[(3R,6R)-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]benzoate is sourced from PubChem (CID 145191711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).