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

C33H27F4N3O — CID 71453124

IUPACN-[(1S)-1-[4-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]ethyl]-2-methyl-2-[4-(1,8-naphthyridin-2-yl)phenyl]propanamide
SMILESC[C@H](NC(=O)C(C)(C)c1ccc(-c2ccc3cccnc3n2)cc1)c1ccc(-c2ccc(F)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C33H27F4N3O/c1-20(21-6-8-22(9-7-21)25-12-16-28(34)27(19-25)33(35,36)37)39-31(41)32(2,3)26-14-10-23(11-15-26)29-17-13-24-5-4-18-38-30(24)40-29/h4-20H,1-3H3,(H,39,41)/t20-/m0/s1
InChIKeyISVZRDQQFCTPRG-FQEVSTJZSA-N
MW557.59 g/mol
LogP8.28
Rot. Bonds6

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

N-[(1S)-1-[4-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]ethyl]-2-methyl-2-[4-(1,8-naphthyridin-2-yl)phenyl]propanamide (PubChem CID 71453124) has the molecular formula C33H27F4N3O and a molecular weight of 557.59 g/mol. Its IUPAC name is N-[(1S)-1-[4-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]ethyl]-2-methyl-2-[4-(1,8-naphthyridin-2-yl)phenyl]propanamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]ethyl]-2-methyl-2-[4-(1,8-naphthyridin-2-yl)phenyl]propanamide
PubChem CID71453124
Molecular FormulaC33H27F4N3O
Molecular Weight557.59 g/mol
Exact Mass557.21
IUPAC NameN-[(1S)-1-[4-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]ethyl]-2-methyl-2-[4-(1,8-naphthyridin-2-yl)phenyl]propanamide
SMILESC[C@H](NC(=O)C(C)(C)c1ccc(-c2ccc3cccnc3n2)cc1)c1ccc(-c2ccc(F)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C33H27F4N3O/c1-20(21-6-8-22(9-7-21)25-12-16-28(34)27(19-25)33(35,36)37)39-31(41)32(2,3)26-14-10-23(11-15-26)29-17-13-24-5-4-18-38-30(24)40-29/h4-20H,1-3H3,(H,39,41)/t20-/m0/s1
InChIKeyISVZRDQQFCTPRG-FQEVSTJZSA-N
XLogP8.28
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.59
LogP ≤ 58.28
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-methyl-2-[4-(1,8-naphthyridin-2-yl)phenyl]propanamide?
The IUPAC name of N-[(1S)-1-[4-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]ethyl]-2-methyl-2-[4-(1,8-naphthyridin-2-yl)phenyl]propanamide (CID 71453124) is N-[(1S)-1-[4-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]ethyl]-2-methyl-2-[4-(1,8-naphthyridin-2-yl)phenyl]propanamide.
What is the SMILES notation for N-[(1S)-1-[4-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]ethyl]-2-methyl-2-[4-(1,8-naphthyridin-2-yl)phenyl]propanamide?
The canonical SMILES for N-[(1S)-1-[4-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]ethyl]-2-methyl-2-[4-(1,8-naphthyridin-2-yl)phenyl]propanamide is C[C@H](NC(=O)C(C)(C)c1ccc(-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-methyl-2-[4-(1,8-naphthyridin-2-yl)phenyl]propanamide?
The InChIKey is ISVZRDQQFCTPRG-FQEVSTJZSA-N. The full InChI is InChI=1S/C33H27F4N3O/c1-20(21-6-8-22(9-7-21)25-12-16-28(34)27(19-25)33(35,36)37)39-31(41)32(2,3)26-14-10-23(11-15-26)29-17-13-24-5-4-18-38-30(24)40-29/h4-20H,1-3H3,(H,39,41)/t20-/m0/s1.
What are the key properties of N-[(1S)-1-[4-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]ethyl]-2-methyl-2-[4-(1,8-naphthyridin-2-yl)phenyl]propanamide?
N-[(1S)-1-[4-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]ethyl]-2-methyl-2-[4-(1,8-naphthyridin-2-yl)phenyl]propanamide has a molecular weight of 557.59 g/mol, XLogP of 8.28, 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-methyl-2-[4-(1,8-naphthyridin-2-yl)phenyl]propanamide is sourced from PubChem (CID 71453124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).