(3S)-N-[(3S)-3-(3-fluoro-4-phenylphenyl)but-1-en-2-yl]-N-methyl-3-phenyl-4-[4-(trifluoromethyl)phenyl]butan-1-amine

C34H33F4N — CID 89178462

IUPAC(3S)-N-[(3S)-3-(3-fluoro-4-phenylphenyl)but-1-en-2-yl]-N-methyl-3-phenyl-4-[4-(trifluoromethyl)phenyl]butan-1-amine
SMILESC=C([C@@H](C)c1ccc(-c2ccccc2)c(F)c1)N(C)CC[C@H](Cc1ccc(C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C34H33F4N/c1-24(29-16-19-32(33(35)23-29)28-12-8-5-9-13-28)25(2)39(3)21-20-30(27-10-6-4-7-11-27)22-26-14-17-31(18-15-26)34(36,37)38/h4-19,23-24,30H,2,20-22H2,1,3H3/t24-,30-/m1/s1
InChIKeyXWASSHZMADVQTJ-AYWVHJORSA-N
MW531.64 g/mol
LogP9.48
Rot. Bonds10

About (3S)-N-[(3S)-3-(3-fluoro-4-phenylphenyl)but-1-en-2-yl]-N-methyl-3-phenyl-4-[4-(trifluoromethyl)phenyl]butan-1-amine

(3S)-N-[(3S)-3-(3-fluoro-4-phenylphenyl)but-1-en-2-yl]-N-methyl-3-phenyl-4-[4-(trifluoromethyl)phenyl]butan-1-amine (PubChem CID 89178462) has the molecular formula C34H33F4N and a molecular weight of 531.64 g/mol. Its IUPAC name is (3S)-N-[(3S)-3-(3-fluoro-4-phenylphenyl)but-1-en-2-yl]-N-methyl-3-phenyl-4-[4-(trifluoromethyl)phenyl]butan-1-amine.

Molecular Properties

Compound Name(3S)-N-[(3S)-3-(3-fluoro-4-phenylphenyl)but-1-en-2-yl]-N-methyl-3-phenyl-4-[4-(trifluoromethyl)phenyl]butan-1-amine
PubChem CID89178462
Molecular FormulaC34H33F4N
Molecular Weight531.64 g/mol
Exact Mass531.25
IUPAC Name(3S)-N-[(3S)-3-(3-fluoro-4-phenylphenyl)but-1-en-2-yl]-N-methyl-3-phenyl-4-[4-(trifluoromethyl)phenyl]butan-1-amine
SMILESC=C([C@@H](C)c1ccc(-c2ccccc2)c(F)c1)N(C)CC[C@H](Cc1ccc(C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C34H33F4N/c1-24(29-16-19-32(33(35)23-29)28-12-8-5-9-13-28)25(2)39(3)21-20-30(27-10-6-4-7-11-27)22-26-14-17-31(18-15-26)34(36,37)38/h4-19,23-24,30H,2,20-22H2,1,3H3/t24-,30-/m1/s1
InChIKeyXWASSHZMADVQTJ-AYWVHJORSA-N
XLogP9.48
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.64
LogP ≤ 59.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

methyl-[3-phenyl-4-[4-(trifluoromethyl)phenyl]butyl]azanium chloride
CID 67944421
2-[[4-[3-[methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]but-3-en-2-yl]phenyl]methyl]cyclopentan-1-one
CID 143814457
2-(3-fluoro-4-phenylphenyl)-N-(2-methoxyethyl)-N-methylpropanamide
CID 69403433
2-(3-fluoro-4-phenylphenyl)propanoyl chloride
CID 11032707
sodium;2-(3-fluoro-4-phenylphenyl)propanoic acid;hydride
CID 172995337
benzyl 2-(3-fluoro-4-phenylphenyl)propanoate
CID 16753995
(2S)-2-(3-fluoro-4-phenylphenyl)propanoate;[(1S)-1-phenylethyl]azanium
CID 139088547
sodium;carbonic acid;2-(3-fluoro-4-phenylphenyl)propanoic acid;hydride
CID 173161937
5-(3-fluoro-4-phenylphenyl)-4-oxohexanoic acid
CID 19785566
ethyl (2R)-2-(3-fluoro-4-phenylphenyl)propanoate
CID 95242614
(dibenzylamino) (2S)-2-(3-fluoro-4-phenylphenyl)propanoate
CID 87119000
5-chloro-2-(3-fluoro-4-phenylphenyl)hexan-3-one
CID 143928439

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(3S)-3-(3-fluoro-4-phenylphenyl)but-1-en-2-yl]-N-methyl-3-phenyl-4-[4-(trifluoromethyl)phenyl]butan-1-amine?
The IUPAC name of (3S)-N-[(3S)-3-(3-fluoro-4-phenylphenyl)but-1-en-2-yl]-N-methyl-3-phenyl-4-[4-(trifluoromethyl)phenyl]butan-1-amine (CID 89178462) is (3S)-N-[(3S)-3-(3-fluoro-4-phenylphenyl)but-1-en-2-yl]-N-methyl-3-phenyl-4-[4-(trifluoromethyl)phenyl]butan-1-amine.
What is the SMILES notation for (3S)-N-[(3S)-3-(3-fluoro-4-phenylphenyl)but-1-en-2-yl]-N-methyl-3-phenyl-4-[4-(trifluoromethyl)phenyl]butan-1-amine?
The canonical SMILES for (3S)-N-[(3S)-3-(3-fluoro-4-phenylphenyl)but-1-en-2-yl]-N-methyl-3-phenyl-4-[4-(trifluoromethyl)phenyl]butan-1-amine is C=C([C@@H](C)c1ccc(-c2ccccc2)c(F)c1)N(C)CC[C@H](Cc1ccc(C(F)(F)F)cc1)c1ccccc1.
What is the InChIKey of (3S)-N-[(3S)-3-(3-fluoro-4-phenylphenyl)but-1-en-2-yl]-N-methyl-3-phenyl-4-[4-(trifluoromethyl)phenyl]butan-1-amine?
The InChIKey is XWASSHZMADVQTJ-AYWVHJORSA-N. The full InChI is InChI=1S/C34H33F4N/c1-24(29-16-19-32(33(35)23-29)28-12-8-5-9-13-28)25(2)39(3)21-20-30(27-10-6-4-7-11-27)22-26-14-17-31(18-15-26)34(36,37)38/h4-19,23-24,30H,2,20-22H2,1,3H3/t24-,30-/m1/s1.
What are the key properties of (3S)-N-[(3S)-3-(3-fluoro-4-phenylphenyl)but-1-en-2-yl]-N-methyl-3-phenyl-4-[4-(trifluoromethyl)phenyl]butan-1-amine?
(3S)-N-[(3S)-3-(3-fluoro-4-phenylphenyl)but-1-en-2-yl]-N-methyl-3-phenyl-4-[4-(trifluoromethyl)phenyl]butan-1-amine has a molecular weight of 531.64 g/mol, XLogP of 9.48, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(3S)-3-(3-fluoro-4-phenylphenyl)but-1-en-2-yl]-N-methyl-3-phenyl-4-[4-(trifluoromethyl)phenyl]butan-1-amine is sourced from PubChem (CID 89178462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).