2-chloro-N-[(3S)-3-[[4-[2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]pyridine-4-carboxamide

C25H22ClF3N4O3 — CID 59496478

IUPAC2-chloro-N-[(3S)-3-[[4-[2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]pyridine-4-carboxamide
SMILESO=C(N[C@@]1(C(=O)NCc2ccc(Nc3ccccc3C(F)(F)F)cc2)CCOC1)c1ccnc(Cl)c1
InChIInChI=1S/C25H22ClF3N4O3/c26-21-13-17(9-11-30-21)22(34)33-24(10-12-36-15-24)23(35)31-14-16-5-7-18(8-6-16)32-20-4-2-1-3-19(20)25(27,28)29/h1-9,11,13,32H,10,12,14-15H2,(H,31,35)(H,33,34)/t24-/m0/s1
InChIKeyUNIDZBUFSGWILK-DEOSSOPVSA-N
MW518.92 g/mol
LogP4.70
Rot. Bonds7

About 2-chloro-N-[(3S)-3-[[4-[2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]pyridine-4-carboxamide

2-chloro-N-[(3S)-3-[[4-[2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]pyridine-4-carboxamide (PubChem CID 59496478) has the molecular formula C25H22ClF3N4O3 and a molecular weight of 518.92 g/mol. Its IUPAC name is 2-chloro-N-[(3S)-3-[[4-[2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[(3S)-3-[[4-[2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]pyridine-4-carboxamide
PubChem CID59496478
Molecular FormulaC25H22ClF3N4O3
Molecular Weight518.92 g/mol
Exact Mass518.13
IUPAC Name2-chloro-N-[(3S)-3-[[4-[2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]pyridine-4-carboxamide
SMILESO=C(N[C@@]1(C(=O)NCc2ccc(Nc3ccccc3C(F)(F)F)cc2)CCOC1)c1ccnc(Cl)c1
InChIInChI=1S/C25H22ClF3N4O3/c26-21-13-17(9-11-30-21)22(34)33-24(10-12-36-15-24)23(35)31-14-16-5-7-18(8-6-16)32-20-4-2-1-3-19(20)25(27,28)29/h1-9,11,13,32H,10,12,14-15H2,(H,31,35)(H,33,34)/t24-/m0/s1
InChIKeyUNIDZBUFSGWILK-DEOSSOPVSA-N
XLogP4.70
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.92
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(3S)-3-[[4-[2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]pyridine-4-carboxamide?
The IUPAC name of 2-chloro-N-[(3S)-3-[[4-[2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]pyridine-4-carboxamide (CID 59496478) is 2-chloro-N-[(3S)-3-[[4-[2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]pyridine-4-carboxamide.
What is the SMILES notation for 2-chloro-N-[(3S)-3-[[4-[2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]pyridine-4-carboxamide?
The canonical SMILES for 2-chloro-N-[(3S)-3-[[4-[2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]pyridine-4-carboxamide is O=C(N[C@@]1(C(=O)NCc2ccc(Nc3ccccc3C(F)(F)F)cc2)CCOC1)c1ccnc(Cl)c1.
What is the InChIKey of 2-chloro-N-[(3S)-3-[[4-[2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]pyridine-4-carboxamide?
The InChIKey is UNIDZBUFSGWILK-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H22ClF3N4O3/c26-21-13-17(9-11-30-21)22(34)33-24(10-12-36-15-24)23(35)31-14-16-5-7-18(8-6-16)32-20-4-2-1-3-19(20)25(27,28)29/h1-9,11,13,32H,10,12,14-15H2,(H,31,35)(H,33,34)/t24-/m0/s1.
What are the key properties of 2-chloro-N-[(3S)-3-[[4-[2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]pyridine-4-carboxamide?
2-chloro-N-[(3S)-3-[[4-[2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]pyridine-4-carboxamide has a molecular weight of 518.92 g/mol, XLogP of 4.70, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(3S)-3-[[4-[2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]pyridine-4-carboxamide is sourced from PubChem (CID 59496478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).