trans-(1R,3R)-N-[3-[2-(3-amino-2,4-difluorophenyl)acetyl]-4-chlorophenyl]-2,2-dichloro-3-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide

About trans-(1R,3R)-N-[3-[2-(3-amino-2,4-difluorophenyl)acetyl]-4-chlorophenyl]-2,2-dichloro-3-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide

trans-(1R,3R)-N-[3-[2-(3-amino-2,4-difluorophenyl)acetyl]-4-chlorophenyl]-2,2-dichloro-3-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide (PubChem CID 149164691) has the molecular formula C25H16Cl3F5N2O2 and a molecular weight of 577.76 g/mol. Its IUPAC name is trans-(1R,3R)-N-[3-[2-(3-amino-2,4-difluorophenyl)acetyl]-4-chlorophenyl]-2,2-dichloro-3-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name	trans-(1R,3R)-N-[3-[2-(3-amino-2,4-difluorophenyl)acetyl]-4-chlorophenyl]-2,2-dichloro-3-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
PubChem CID	149164691
Molecular Formula	C25H16Cl3F5N2O2
Molecular Weight	577.76 g/mol
Exact Mass	576.02
IUPAC Name	trans-(1R,3R)-N-[3-[2-(3-amino-2,4-difluorophenyl)acetyl]-4-chlorophenyl]-2,2-dichloro-3-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
SMILES	Nc1c(F)ccc(CC(=O)c2cc(NC(=O)[C@H]3[C@H](c4cccc(C(F)(F)F)c4)C3(Cl)Cl)ccc2Cl)c1F
InChI	InChI=1S/C25H16Cl3F5N2O2/c26-16-6-5-14(10-15(16)18(36)9-12-4-7-17(29)22(34)21(12)30)35-23(37)20-19(24(20,27)28)11-2-1-3-13(8-11)25(31,32)33/h1-8,10,19-20H,9,34H2,(H,35,37)/t19-,20+/m0/s1
InChIKey	WXWRLDSMGDFCBC-VQTJNVASSA-N
XLogP	7.17
TPSA	72.19 Å²
H-Bond Donors	2
H-Bond Acceptors	3
Rotatable Bonds	6
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.76
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-N-[3-[2-(3-amino-2,4-difluorophenyl)acetyl]-4-chlorophenyl]-2,2-dichloro-3-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?

The IUPAC name of trans-(1R,3R)-N-[3-[2-(3-amino-2,4-difluorophenyl)acetyl]-4-chlorophenyl]-2,2-dichloro-3-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide (CID 149164691) is trans-(1R,3R)-N-[3-[2-(3-amino-2,4-difluorophenyl)acetyl]-4-chlorophenyl]-2,2-dichloro-3-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide.

What is the SMILES notation for trans-(1R,3R)-N-[3-[2-(3-amino-2,4-difluorophenyl)acetyl]-4-chlorophenyl]-2,2-dichloro-3-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?

The canonical SMILES for trans-(1R,3R)-N-[3-[2-(3-amino-2,4-difluorophenyl)acetyl]-4-chlorophenyl]-2,2-dichloro-3-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide is Nc1c(F)ccc(CC(=O)c2cc(NC(=O)[C@H]3[C@H](c4cccc(C(F)(F)F)c4)C3(Cl)Cl)ccc2Cl)c1F.

What is the InChIKey of trans-(1R,3R)-N-[3-[2-(3-amino-2,4-difluorophenyl)acetyl]-4-chlorophenyl]-2,2-dichloro-3-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?

The InChIKey is WXWRLDSMGDFCBC-VQTJNVASSA-N. The full InChI is InChI=1S/C25H16Cl3F5N2O2/c26-16-6-5-14(10-15(16)18(36)9-12-4-7-17(29)22(34)21(12)30)35-23(37)20-19(24(20,27)28)11-2-1-3-13(8-11)25(31,32)33/h1-8,10,19-20H,9,34H2,(H,35,37)/t19-,20+/m0/s1.

What are the key properties of trans-(1R,3R)-N-[3-[2-(3-amino-2,4-difluorophenyl)acetyl]-4-chlorophenyl]-2,2-dichloro-3-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?

trans-(1R,3R)-N-[3-[2-(3-amino-2,4-difluorophenyl)acetyl]-4-chlorophenyl]-2,2-dichloro-3-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide has a molecular weight of 577.76 g/mol, XLogP of 7.17, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,3R)-N-[3-[2-(3-amino-2,4-difluorophenyl)acetyl]-4-chlorophenyl]-2,2-dichloro-3-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 149164691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).