(2S)-2-[[(1R)-1-[4-fluoro-3-(trifluoromethoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-(4-methylphenyl)acetamide

C27H25F7N2O2 — CID 87566106

IUPAC(2S)-2-[[(1R)-1-[4-fluoro-3-(trifluoromethoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-(4-methylphenyl)acetamide
SMILESCNC(=O)[C@@H](N[C@H](CCc1ccc(C(F)(F)F)cc1)c1ccc(F)c(OC(F)(F)F)c1)c1ccc(C)cc1
InChIInChI=1S/C27H25F7N2O2/c1-16-3-8-18(9-4-16)24(25(37)35-2)36-22(14-7-17-5-11-20(12-6-17)26(29,30)31)19-10-13-21(28)23(15-19)38-27(32,33)34/h3-6,8-13,15,22,24,36H,7,14H2,1-2H3,(H,35,37)/t22-,24+/m1/s1
InChIKeyCISNCTLPAAGBRM-VWNXMTODSA-N
MW542.50 g/mol
LogP6.80
Rot. Bonds9

About (2S)-2-[[(1R)-1-[4-fluoro-3-(trifluoromethoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-(4-methylphenyl)acetamide

(2S)-2-[[(1R)-1-[4-fluoro-3-(trifluoromethoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-(4-methylphenyl)acetamide (PubChem CID 87566106) has the molecular formula C27H25F7N2O2 and a molecular weight of 542.50 g/mol. Its IUPAC name is (2S)-2-[[(1R)-1-[4-fluoro-3-(trifluoromethoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name(2S)-2-[[(1R)-1-[4-fluoro-3-(trifluoromethoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-(4-methylphenyl)acetamide
PubChem CID87566106
Molecular FormulaC27H25F7N2O2
Molecular Weight542.50 g/mol
Exact Mass542.18
IUPAC Name(2S)-2-[[(1R)-1-[4-fluoro-3-(trifluoromethoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-(4-methylphenyl)acetamide
SMILESCNC(=O)[C@@H](N[C@H](CCc1ccc(C(F)(F)F)cc1)c1ccc(F)c(OC(F)(F)F)c1)c1ccc(C)cc1
InChIInChI=1S/C27H25F7N2O2/c1-16-3-8-18(9-4-16)24(25(37)35-2)36-22(14-7-17-5-11-20(12-6-17)26(29,30)31)19-10-13-21(28)23(15-19)38-27(32,33)34/h3-6,8-13,15,22,24,36H,7,14H2,1-2H3,(H,35,37)/t22-,24+/m1/s1
InChIKeyCISNCTLPAAGBRM-VWNXMTODSA-N
XLogP6.80
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.50
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1R)-1-[4-fluoro-3-(trifluoromethoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-(4-methylphenyl)acetamide?
The IUPAC name of (2S)-2-[[(1R)-1-[4-fluoro-3-(trifluoromethoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-(4-methylphenyl)acetamide (CID 87566106) is (2S)-2-[[(1R)-1-[4-fluoro-3-(trifluoromethoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-(4-methylphenyl)acetamide.
What is the SMILES notation for (2S)-2-[[(1R)-1-[4-fluoro-3-(trifluoromethoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-(4-methylphenyl)acetamide?
The canonical SMILES for (2S)-2-[[(1R)-1-[4-fluoro-3-(trifluoromethoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-(4-methylphenyl)acetamide is CNC(=O)[C@@H](N[C@H](CCc1ccc(C(F)(F)F)cc1)c1ccc(F)c(OC(F)(F)F)c1)c1ccc(C)cc1.
What is the InChIKey of (2S)-2-[[(1R)-1-[4-fluoro-3-(trifluoromethoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-(4-methylphenyl)acetamide?
The InChIKey is CISNCTLPAAGBRM-VWNXMTODSA-N. The full InChI is InChI=1S/C27H25F7N2O2/c1-16-3-8-18(9-4-16)24(25(37)35-2)36-22(14-7-17-5-11-20(12-6-17)26(29,30)31)19-10-13-21(28)23(15-19)38-27(32,33)34/h3-6,8-13,15,22,24,36H,7,14H2,1-2H3,(H,35,37)/t22-,24+/m1/s1.
What are the key properties of (2S)-2-[[(1R)-1-[4-fluoro-3-(trifluoromethoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-(4-methylphenyl)acetamide?
(2S)-2-[[(1R)-1-[4-fluoro-3-(trifluoromethoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-(4-methylphenyl)acetamide has a molecular weight of 542.50 g/mol, XLogP of 6.80, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1R)-1-[4-fluoro-3-(trifluoromethoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-(4-methylphenyl)acetamide is sourced from PubChem (CID 87566106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).