(3S)-N-[[4-[2-(1,1-difluoroethyl)anilino]phenyl]methyl]-3-(2-oxo-3-pyridin-3-ylpropyl)oxolane-3-carboxamide

C28H29F2N3O3 — CID 159915347

IUPAC(3S)-N-[[4-[2-(1,1-difluoroethyl)anilino]phenyl]methyl]-3-(2-oxo-3-pyridin-3-ylpropyl)oxolane-3-carboxamide
SMILESCC(F)(F)c1ccccc1Nc1ccc(CNC(=O)[C@]2(CC(=O)Cc3cccnc3)CCOC2)cc1
InChIInChI=1S/C28H29F2N3O3/c1-27(29,30)24-6-2-3-7-25(24)33-22-10-8-20(9-11-22)18-32-26(35)28(12-14-36-19-28)16-23(34)15-21-5-4-13-31-17-21/h2-11,13,17,33H,12,14-16,18-19H2,1H3,(H,32,35)/t28-/m0/s1
InChIKeyNXSBSYRBNJHYRC-NDEPHWFRSA-N
MW493.55 g/mol
LogP5.16
Rot. Bonds10

About (3S)-N-[[4-[2-(1,1-difluoroethyl)anilino]phenyl]methyl]-3-(2-oxo-3-pyridin-3-ylpropyl)oxolane-3-carboxamide

(3S)-N-[[4-[2-(1,1-difluoroethyl)anilino]phenyl]methyl]-3-(2-oxo-3-pyridin-3-ylpropyl)oxolane-3-carboxamide (PubChem CID 159915347) has the molecular formula C28H29F2N3O3 and a molecular weight of 493.55 g/mol. Its IUPAC name is (3S)-N-[[4-[2-(1,1-difluoroethyl)anilino]phenyl]methyl]-3-(2-oxo-3-pyridin-3-ylpropyl)oxolane-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[[4-[2-(1,1-difluoroethyl)anilino]phenyl]methyl]-3-(2-oxo-3-pyridin-3-ylpropyl)oxolane-3-carboxamide
PubChem CID159915347
Molecular FormulaC28H29F2N3O3
Molecular Weight493.55 g/mol
Exact Mass493.22
IUPAC Name(3S)-N-[[4-[2-(1,1-difluoroethyl)anilino]phenyl]methyl]-3-(2-oxo-3-pyridin-3-ylpropyl)oxolane-3-carboxamide
SMILESCC(F)(F)c1ccccc1Nc1ccc(CNC(=O)[C@]2(CC(=O)Cc3cccnc3)CCOC2)cc1
InChIInChI=1S/C28H29F2N3O3/c1-27(29,30)24-6-2-3-7-25(24)33-22-10-8-20(9-11-22)18-32-26(35)28(12-14-36-19-28)16-23(34)15-21-5-4-13-31-17-21/h2-11,13,17,33H,12,14-16,18-19H2,1H3,(H,32,35)/t28-/m0/s1
InChIKeyNXSBSYRBNJHYRC-NDEPHWFRSA-N
XLogP5.16
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.55
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-N-[[4-[2-(1,1-difluoroethyl)anilino]phenyl]methyl]-3-[2-oxo-2-(3-oxocyclohexyl)ethyl]oxolane-3-carboxamide
CID 147692093
(3S)-3-[2-(furan-3-yl)-2-oxoethyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide
CID 158445349
N-[[4-[2-(1,1-difluoroethyl)anilino]phenyl]methyl]-1-[2-(1-methylimidazol-2-yl)-2-oxoethyl]cyclopropane-1-carboxamide
CID 159621061
(3S)-3-amino-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide
CID 66617106
3-[4-(1,3-oxazol-5-yl)-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide
CID 91586829
N-[[4-[2-(1,1-difluoroethyl)anilino]phenyl]methyl]-1-[2-(5-methyl-1,3,4-oxadiazol-2-yl)-2-oxoethyl]cyclopropane-1-carboxamide;methane
CID 161011806
3-[4-(2-methylpyrimidin-5-yl)-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide
CID 91114682
3-[4-[2-(methylamino)pyrimidin-5-yl]-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide
CID 91538661
N-[[4-[2-(1,1-difluoroethyl)anilino]phenyl]methyl]-1-[2-(2,4-dioxo-1H-pyrimidin-5-yl)-2-oxoethyl]cyclopropane-1-carboxamide;methane
CID 160911892
N-[(3S)-3-[[4-[2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]pyridazine-4-carboxamide
CID 59496472
6-methyl-N-[3-[[4-[2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]pyridine-3-carboxamide
CID 67542491
1-[5-(dimethylamino)-2-oxopentyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]cyclopropane-1-carboxamide
CID 159840108

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[[4-[2-(1,1-difluoroethyl)anilino]phenyl]methyl]-3-(2-oxo-3-pyridin-3-ylpropyl)oxolane-3-carboxamide?
The IUPAC name of (3S)-N-[[4-[2-(1,1-difluoroethyl)anilino]phenyl]methyl]-3-(2-oxo-3-pyridin-3-ylpropyl)oxolane-3-carboxamide (CID 159915347) is (3S)-N-[[4-[2-(1,1-difluoroethyl)anilino]phenyl]methyl]-3-(2-oxo-3-pyridin-3-ylpropyl)oxolane-3-carboxamide.
What is the SMILES notation for (3S)-N-[[4-[2-(1,1-difluoroethyl)anilino]phenyl]methyl]-3-(2-oxo-3-pyridin-3-ylpropyl)oxolane-3-carboxamide?
The canonical SMILES for (3S)-N-[[4-[2-(1,1-difluoroethyl)anilino]phenyl]methyl]-3-(2-oxo-3-pyridin-3-ylpropyl)oxolane-3-carboxamide is CC(F)(F)c1ccccc1Nc1ccc(CNC(=O)[C@]2(CC(=O)Cc3cccnc3)CCOC2)cc1.
What is the InChIKey of (3S)-N-[[4-[2-(1,1-difluoroethyl)anilino]phenyl]methyl]-3-(2-oxo-3-pyridin-3-ylpropyl)oxolane-3-carboxamide?
The InChIKey is NXSBSYRBNJHYRC-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H29F2N3O3/c1-27(29,30)24-6-2-3-7-25(24)33-22-10-8-20(9-11-22)18-32-26(35)28(12-14-36-19-28)16-23(34)15-21-5-4-13-31-17-21/h2-11,13,17,33H,12,14-16,18-19H2,1H3,(H,32,35)/t28-/m0/s1.
What are the key properties of (3S)-N-[[4-[2-(1,1-difluoroethyl)anilino]phenyl]methyl]-3-(2-oxo-3-pyridin-3-ylpropyl)oxolane-3-carboxamide?
(3S)-N-[[4-[2-(1,1-difluoroethyl)anilino]phenyl]methyl]-3-(2-oxo-3-pyridin-3-ylpropyl)oxolane-3-carboxamide has a molecular weight of 493.55 g/mol, XLogP of 5.16, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[[4-[2-(1,1-difluoroethyl)anilino]phenyl]methyl]-3-(2-oxo-3-pyridin-3-ylpropyl)oxolane-3-carboxamide is sourced from PubChem (CID 159915347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).