N-methyl-3-phenyl-N-[3-[4-(pyrrolidin-1-ylmethyl)phenyl]but-1-en-2-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-amine

C33H39F3N2 — CID 89178485

IUPACN-methyl-3-phenyl-N-[3-[4-(pyrrolidin-1-ylmethyl)phenyl]but-1-en-2-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-amine
SMILESC=C(C(C)c1ccc(CN2CCCC2)cc1)N(C)CCC(Cc1ccc(C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C33H39F3N2/c1-25(29-15-11-28(12-16-29)24-38-20-7-8-21-38)26(2)37(3)22-19-31(30-9-5-4-6-10-30)23-27-13-17-32(18-14-27)33(34,35)36/h4-6,9-18,25,31H,2,7-8,19-24H2,1,3H3
InChIKeyXBKSJNLFXSSOSL-UHFFFAOYSA-N
MW520.68 g/mol
LogP8.27
Rot. Bonds11

About N-methyl-3-phenyl-N-[3-[4-(pyrrolidin-1-ylmethyl)phenyl]but-1-en-2-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-amine

N-methyl-3-phenyl-N-[3-[4-(pyrrolidin-1-ylmethyl)phenyl]but-1-en-2-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-amine (PubChem CID 89178485) has the molecular formula C33H39F3N2 and a molecular weight of 520.68 g/mol. Its IUPAC name is N-methyl-3-phenyl-N-[3-[4-(pyrrolidin-1-ylmethyl)phenyl]but-1-en-2-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-amine.

Molecular Properties

Compound NameN-methyl-3-phenyl-N-[3-[4-(pyrrolidin-1-ylmethyl)phenyl]but-1-en-2-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-amine
PubChem CID89178485
Molecular FormulaC33H39F3N2
Molecular Weight520.68 g/mol
Exact Mass520.31
IUPAC NameN-methyl-3-phenyl-N-[3-[4-(pyrrolidin-1-ylmethyl)phenyl]but-1-en-2-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-amine
SMILESC=C(C(C)c1ccc(CN2CCCC2)cc1)N(C)CCC(Cc1ccc(C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C33H39F3N2/c1-25(29-15-11-28(12-16-29)24-38-20-7-8-21-38)26(2)37(3)22-19-31(30-9-5-4-6-10-30)23-27-13-17-32(18-14-27)33(34,35)36/h4-6,9-18,25,31H,2,7-8,19-24H2,1,3H3
InChIKeyXBKSJNLFXSSOSL-UHFFFAOYSA-N
XLogP8.27
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.68
LogP ≤ 58.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-phenyl-N-[3-[4-(pyrrolidin-1-ylmethyl)phenyl]but-1-en-2-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-amine?
The IUPAC name of N-methyl-3-phenyl-N-[3-[4-(pyrrolidin-1-ylmethyl)phenyl]but-1-en-2-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-amine (CID 89178485) is N-methyl-3-phenyl-N-[3-[4-(pyrrolidin-1-ylmethyl)phenyl]but-1-en-2-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-amine.
What is the SMILES notation for N-methyl-3-phenyl-N-[3-[4-(pyrrolidin-1-ylmethyl)phenyl]but-1-en-2-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-amine?
The canonical SMILES for N-methyl-3-phenyl-N-[3-[4-(pyrrolidin-1-ylmethyl)phenyl]but-1-en-2-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-amine is C=C(C(C)c1ccc(CN2CCCC2)cc1)N(C)CCC(Cc1ccc(C(F)(F)F)cc1)c1ccccc1.
What is the InChIKey of N-methyl-3-phenyl-N-[3-[4-(pyrrolidin-1-ylmethyl)phenyl]but-1-en-2-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-amine?
The InChIKey is XBKSJNLFXSSOSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39F3N2/c1-25(29-15-11-28(12-16-29)24-38-20-7-8-21-38)26(2)37(3)22-19-31(30-9-5-4-6-10-30)23-27-13-17-32(18-14-27)33(34,35)36/h4-6,9-18,25,31H,2,7-8,19-24H2,1,3H3.
What are the key properties of N-methyl-3-phenyl-N-[3-[4-(pyrrolidin-1-ylmethyl)phenyl]but-1-en-2-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-amine?
N-methyl-3-phenyl-N-[3-[4-(pyrrolidin-1-ylmethyl)phenyl]but-1-en-2-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-amine has a molecular weight of 520.68 g/mol, XLogP of 8.27, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-phenyl-N-[3-[4-(pyrrolidin-1-ylmethyl)phenyl]but-1-en-2-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-amine is sourced from PubChem (CID 89178485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).