N-[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]phenyl]-5,6-difluoropyridine-3-carboxamide

About N-[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]phenyl]-5,6-difluoropyridine-3-carboxamide

N-[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]phenyl]-5,6-difluoropyridine-3-carboxamide (PubChem CID 165144642) has the molecular formula C23H12Cl3F6N3O2 and a molecular weight of 582.72 g/mol. Its IUPAC name is N-[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]phenyl]-5,6-difluoropyridine-3-carboxamide.

Molecular Properties

Compound Name	N-[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]phenyl]-5,6-difluoropyridine-3-carboxamide
PubChem CID	165144642
Molecular Formula	C23H12Cl3F6N3O2
Molecular Weight	582.72 g/mol
Exact Mass	580.99
IUPAC Name	N-[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]phenyl]-5,6-difluoropyridine-3-carboxamide
SMILES	O=C(Nc1cc(NC(=O)[C@H]2[C@H](c3ccc(F)c(C(F)(F)F)c3)C2(Cl)Cl)ccc1Cl)c1cnc(F)c(F)c1
InChI	InChI=1S/C23H12Cl3F6N3O2/c24-13-3-2-11(7-16(13)35-20(36)10-6-15(28)19(29)33-8-10)34-21(37)18-17(22(18,25)26)9-1-4-14(27)12(5-9)23(30,31)32/h1-8,17-18H,(H,34,37)(H,35,36)/t17-,18+/m0/s1
InChIKey	KHBGMKGAOJBCMM-ZWKOTPCHSA-N
XLogP	6.95
TPSA	71.09 Å²
H-Bond Donors	2
H-Bond Acceptors	3
Rotatable Bonds	5
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.72
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]phenyl]-5,6-difluoropyridine-3-carboxamide?

The IUPAC name of N-[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]phenyl]-5,6-difluoropyridine-3-carboxamide (CID 165144642) is N-[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]phenyl]-5,6-difluoropyridine-3-carboxamide.

What is the SMILES notation for N-[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]phenyl]-5,6-difluoropyridine-3-carboxamide?

The canonical SMILES for N-[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]phenyl]-5,6-difluoropyridine-3-carboxamide is O=C(Nc1cc(NC(=O)[C@H]2[C@H](c3ccc(F)c(C(F)(F)F)c3)C2(Cl)Cl)ccc1Cl)c1cnc(F)c(F)c1.

What is the InChIKey of N-[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]phenyl]-5,6-difluoropyridine-3-carboxamide?

The InChIKey is KHBGMKGAOJBCMM-ZWKOTPCHSA-N. The full InChI is InChI=1S/C23H12Cl3F6N3O2/c24-13-3-2-11(7-16(13)35-20(36)10-6-15(28)19(29)33-8-10)34-21(37)18-17(22(18,25)26)9-1-4-14(27)12(5-9)23(30,31)32/h1-8,17-18H,(H,34,37)(H,35,36)/t17-,18+/m0/s1.

What are the key properties of N-[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]phenyl]-5,6-difluoropyridine-3-carboxamide?

N-[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]phenyl]-5,6-difluoropyridine-3-carboxamide has a molecular weight of 582.72 g/mol, XLogP of 6.95, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]phenyl]-5,6-difluoropyridine-3-carboxamide is sourced from PubChem (CID 165144642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).