2,2-difluoro-N-[(1S)-1-[4-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]ethyl]-2-[4-(1,8-naphthyridin-2-yl)phenyl]acetamide

C31H21F6N3O — CID 71449508

IUPAC2,2-difluoro-N-[(1S)-1-[4-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]ethyl]-2-[4-(1,8-naphthyridin-2-yl)phenyl]acetamide
SMILESC[C@H](NC(=O)C(F)(F)c1ccc(-c2ccc3cccnc3n2)cc1)c1ccc(-c2ccc(F)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C31H21F6N3O/c1-18(19-4-6-20(7-5-19)23-10-14-26(32)25(17-23)31(35,36)37)39-29(41)30(33,34)24-12-8-21(9-13-24)27-15-11-22-3-2-16-38-28(22)40-27/h2-18H,1H3,(H,39,41)/t18-/m0/s1
InChIKeyKONYUECCRAYESO-SFHVURJKSA-N
MW565.52 g/mol
LogP8.09
Rot. Bonds6

About 2,2-difluoro-N-[(1S)-1-[4-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]ethyl]-2-[4-(1,8-naphthyridin-2-yl)phenyl]acetamide

2,2-difluoro-N-[(1S)-1-[4-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]ethyl]-2-[4-(1,8-naphthyridin-2-yl)phenyl]acetamide (PubChem CID 71449508) has the molecular formula C31H21F6N3O and a molecular weight of 565.52 g/mol. Its IUPAC name is 2,2-difluoro-N-[(1S)-1-[4-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]ethyl]-2-[4-(1,8-naphthyridin-2-yl)phenyl]acetamide.

Molecular Properties

Compound Name2,2-difluoro-N-[(1S)-1-[4-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]ethyl]-2-[4-(1,8-naphthyridin-2-yl)phenyl]acetamide
PubChem CID71449508
Molecular FormulaC31H21F6N3O
Molecular Weight565.52 g/mol
Exact Mass565.16
IUPAC Name2,2-difluoro-N-[(1S)-1-[4-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]ethyl]-2-[4-(1,8-naphthyridin-2-yl)phenyl]acetamide
SMILESC[C@H](NC(=O)C(F)(F)c1ccc(-c2ccc3cccnc3n2)cc1)c1ccc(-c2ccc(F)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C31H21F6N3O/c1-18(19-4-6-20(7-5-19)23-10-14-26(32)25(17-23)31(35,36)37)39-29(41)30(33,34)24-12-8-21(9-13-24)27-15-11-22-3-2-16-38-28(22)40-27/h2-18H,1H3,(H,39,41)/t18-/m0/s1
InChIKeyKONYUECCRAYESO-SFHVURJKSA-N
XLogP8.09
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.52
LogP ≤ 58.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-[(1S)-1-[4-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]ethyl]-2-[4-(1,8-naphthyridin-2-yl)phenyl]acetamide?
The IUPAC name of 2,2-difluoro-N-[(1S)-1-[4-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]ethyl]-2-[4-(1,8-naphthyridin-2-yl)phenyl]acetamide (CID 71449508) is 2,2-difluoro-N-[(1S)-1-[4-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]ethyl]-2-[4-(1,8-naphthyridin-2-yl)phenyl]acetamide.
What is the SMILES notation for 2,2-difluoro-N-[(1S)-1-[4-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]ethyl]-2-[4-(1,8-naphthyridin-2-yl)phenyl]acetamide?
The canonical SMILES for 2,2-difluoro-N-[(1S)-1-[4-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]ethyl]-2-[4-(1,8-naphthyridin-2-yl)phenyl]acetamide is C[C@H](NC(=O)C(F)(F)c1ccc(-c2ccc3cccnc3n2)cc1)c1ccc(-c2ccc(F)c(C(F)(F)F)c2)cc1.
What is the InChIKey of 2,2-difluoro-N-[(1S)-1-[4-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]ethyl]-2-[4-(1,8-naphthyridin-2-yl)phenyl]acetamide?
The InChIKey is KONYUECCRAYESO-SFHVURJKSA-N. The full InChI is InChI=1S/C31H21F6N3O/c1-18(19-4-6-20(7-5-19)23-10-14-26(32)25(17-23)31(35,36)37)39-29(41)30(33,34)24-12-8-21(9-13-24)27-15-11-22-3-2-16-38-28(22)40-27/h2-18H,1H3,(H,39,41)/t18-/m0/s1.
What are the key properties of 2,2-difluoro-N-[(1S)-1-[4-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]ethyl]-2-[4-(1,8-naphthyridin-2-yl)phenyl]acetamide?
2,2-difluoro-N-[(1S)-1-[4-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]ethyl]-2-[4-(1,8-naphthyridin-2-yl)phenyl]acetamide has a molecular weight of 565.52 g/mol, XLogP of 8.09, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-[(1S)-1-[4-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]ethyl]-2-[4-(1,8-naphthyridin-2-yl)phenyl]acetamide is sourced from PubChem (CID 71449508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).