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

C31H23F4N3O — CID 53358775

IUPACN-[(1S)-1-[4-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]ethyl]-2-[4-(1,8-naphthyridin-2-yl)phenyl]acetamide
SMILESC[C@H](NC(=O)Cc1ccc(-c2ccc3cccnc3n2)cc1)c1ccc(-c2ccc(F)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C31H23F4N3O/c1-19(21-8-10-22(11-9-21)25-12-14-27(32)26(18-25)31(33,34)35)37-29(39)17-20-4-6-23(7-5-20)28-15-13-24-3-2-16-36-30(24)38-28/h2-16,18-19H,17H2,1H3,(H,37,39)/t19-/m0/s1
InChIKeySSQLYMLUWZAJTK-IBGZPJMESA-N
MW529.54 g/mol
LogP7.54
Rot. Bonds6

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

N-[(1S)-1-[4-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]ethyl]-2-[4-(1,8-naphthyridin-2-yl)phenyl]acetamide (PubChem CID 53358775) has the molecular formula C31H23F4N3O and a molecular weight of 529.54 g/mol. Its IUPAC name is N-[(1S)-1-[4-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]ethyl]-2-[4-(1,8-naphthyridin-2-yl)phenyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]ethyl]-2-[4-(1,8-naphthyridin-2-yl)phenyl]acetamide
PubChem CID53358775
Molecular FormulaC31H23F4N3O
Molecular Weight529.54 g/mol
Exact Mass529.18
IUPAC NameN-[(1S)-1-[4-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]ethyl]-2-[4-(1,8-naphthyridin-2-yl)phenyl]acetamide
SMILESC[C@H](NC(=O)Cc1ccc(-c2ccc3cccnc3n2)cc1)c1ccc(-c2ccc(F)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C31H23F4N3O/c1-19(21-8-10-22(11-9-21)25-12-14-27(32)26(18-25)31(33,34)35)37-29(39)17-20-4-6-23(7-5-20)28-15-13-24-3-2-16-36-30(24)38-28/h2-16,18-19H,17H2,1H3,(H,37,39)/t19-/m0/s1
InChIKeySSQLYMLUWZAJTK-IBGZPJMESA-N
XLogP7.54
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.54
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]ethyl]-2-[4-(1,8-naphthyridin-2-yl)phenyl]acetamide?
The IUPAC name of N-[(1S)-1-[4-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]ethyl]-2-[4-(1,8-naphthyridin-2-yl)phenyl]acetamide (CID 53358775) is 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 N-[(1S)-1-[4-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]ethyl]-2-[4-(1,8-naphthyridin-2-yl)phenyl]acetamide?
The canonical SMILES for 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)Cc1ccc(-c2ccc3cccnc3n2)cc1)c1ccc(-c2ccc(F)c(C(F)(F)F)c2)cc1.
What is the InChIKey of N-[(1S)-1-[4-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]ethyl]-2-[4-(1,8-naphthyridin-2-yl)phenyl]acetamide?
The InChIKey is SSQLYMLUWZAJTK-IBGZPJMESA-N. The full InChI is InChI=1S/C31H23F4N3O/c1-19(21-8-10-22(11-9-21)25-12-14-27(32)26(18-25)31(33,34)35)37-29(39)17-20-4-6-23(7-5-20)28-15-13-24-3-2-16-36-30(24)38-28/h2-16,18-19H,17H2,1H3,(H,37,39)/t19-/m0/s1.
What are the key properties of N-[(1S)-1-[4-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]ethyl]-2-[4-(1,8-naphthyridin-2-yl)phenyl]acetamide?
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 529.54 g/mol, XLogP of 7.54, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 53358775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).