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

C31H23F4N3O2 — CID 71462032

IUPACN-[(1S)-1-[4-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]ethyl]-2-hydroxy-2-[4-(1,8-naphthyridin-2-yl)phenyl]acetamide
SMILESC[C@H](NC(=O)C(O)c1ccc(-c2ccc3cccnc3n2)cc1)c1ccc(-c2ccc(F)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C31H23F4N3O2/c1-18(19-4-6-20(7-5-19)24-12-14-26(32)25(17-24)31(33,34)35)37-30(40)28(39)22-10-8-21(9-11-22)27-15-13-23-3-2-16-36-29(23)38-27/h2-18,28,39H,1H3,(H,37,40)/t18-,28?/m0/s1
InChIKeyWLVYKDRQWZKPLZ-BVFFRPSBSA-N
MW545.54 g/mol
LogP7.03
Rot. Bonds6

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

N-[(1S)-1-[4-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]ethyl]-2-hydroxy-2-[4-(1,8-naphthyridin-2-yl)phenyl]acetamide (PubChem CID 71462032) has the molecular formula C31H23F4N3O2 and a molecular weight of 545.54 g/mol. Its IUPAC name is N-[(1S)-1-[4-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]ethyl]-2-hydroxy-2-[4-(1,8-naphthyridin-2-yl)phenyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]ethyl]-2-hydroxy-2-[4-(1,8-naphthyridin-2-yl)phenyl]acetamide
PubChem CID71462032
Molecular FormulaC31H23F4N3O2
Molecular Weight545.54 g/mol
Exact Mass545.17
IUPAC NameN-[(1S)-1-[4-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]ethyl]-2-hydroxy-2-[4-(1,8-naphthyridin-2-yl)phenyl]acetamide
SMILESC[C@H](NC(=O)C(O)c1ccc(-c2ccc3cccnc3n2)cc1)c1ccc(-c2ccc(F)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C31H23F4N3O2/c1-18(19-4-6-20(7-5-19)24-12-14-26(32)25(17-24)31(33,34)35)37-30(40)28(39)22-10-8-21(9-11-22)27-15-13-23-3-2-16-36-29(23)38-27/h2-18,28,39H,1H3,(H,37,40)/t18-,28?/m0/s1
InChIKeyWLVYKDRQWZKPLZ-BVFFRPSBSA-N
XLogP7.03
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.54
LogP ≤ 57.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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-hydroxy-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-hydroxy-2-[4-(1,8-naphthyridin-2-yl)phenyl]acetamide (CID 71462032) is N-[(1S)-1-[4-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]ethyl]-2-hydroxy-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-hydroxy-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-hydroxy-2-[4-(1,8-naphthyridin-2-yl)phenyl]acetamide is C[C@H](NC(=O)C(O)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-hydroxy-2-[4-(1,8-naphthyridin-2-yl)phenyl]acetamide?
The InChIKey is WLVYKDRQWZKPLZ-BVFFRPSBSA-N. The full InChI is InChI=1S/C31H23F4N3O2/c1-18(19-4-6-20(7-5-19)24-12-14-26(32)25(17-24)31(33,34)35)37-30(40)28(39)22-10-8-21(9-11-22)27-15-13-23-3-2-16-36-29(23)38-27/h2-18,28,39H,1H3,(H,37,40)/t18-,28?/m0/s1.
What are the key properties of N-[(1S)-1-[4-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]ethyl]-2-hydroxy-2-[4-(1,8-naphthyridin-2-yl)phenyl]acetamide?
N-[(1S)-1-[4-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]ethyl]-2-hydroxy-2-[4-(1,8-naphthyridin-2-yl)phenyl]acetamide has a molecular weight of 545.54 g/mol, XLogP of 7.03, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]ethyl]-2-hydroxy-2-[4-(1,8-naphthyridin-2-yl)phenyl]acetamide is sourced from PubChem (CID 71462032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).