N-(2-phenylethyl)-N-propyl-3-[4-[3-(trifluoromethyl)cyclopentyl]phenyl]propan-1-amine

C26H34F3N — CID 70238562

IUPACN-(2-phenylethyl)-N-propyl-3-[4-[3-(trifluoromethyl)cyclopentyl]phenyl]propan-1-amine
SMILESCCCN(CCCc1ccc(C2CCC(C(F)(F)F)C2)cc1)CCc1ccccc1
InChIInChI=1S/C26H34F3N/c1-2-17-30(19-16-21-7-4-3-5-8-21)18-6-9-22-10-12-23(13-11-22)24-14-15-25(20-24)26(27,28)29/h3-5,7-8,10-13,24-25H,2,6,9,14-20H2,1H3
InChIKeyZRLWNQQIJCZZAF-UHFFFAOYSA-N
MW417.56 g/mol
LogP7.02
Rot. Bonds10

About N-(2-phenylethyl)-N-propyl-3-[4-[3-(trifluoromethyl)cyclopentyl]phenyl]propan-1-amine

N-(2-phenylethyl)-N-propyl-3-[4-[3-(trifluoromethyl)cyclopentyl]phenyl]propan-1-amine (PubChem CID 70238562) has the molecular formula C26H34F3N and a molecular weight of 417.56 g/mol. Its IUPAC name is N-(2-phenylethyl)-N-propyl-3-[4-[3-(trifluoromethyl)cyclopentyl]phenyl]propan-1-amine.

Molecular Properties

Compound NameN-(2-phenylethyl)-N-propyl-3-[4-[3-(trifluoromethyl)cyclopentyl]phenyl]propan-1-amine
PubChem CID70238562
Molecular FormulaC26H34F3N
Molecular Weight417.56 g/mol
Exact Mass417.26
IUPAC NameN-(2-phenylethyl)-N-propyl-3-[4-[3-(trifluoromethyl)cyclopentyl]phenyl]propan-1-amine
SMILESCCCN(CCCc1ccc(C2CCC(C(F)(F)F)C2)cc1)CCc1ccccc1
InChIInChI=1S/C26H34F3N/c1-2-17-30(19-16-21-7-4-3-5-8-21)18-6-9-22-10-12-23(13-11-22)24-14-15-25(20-24)26(27,28)29/h3-5,7-8,10-13,24-25H,2,6,9,14-20H2,1H3
InChIKeyZRLWNQQIJCZZAF-UHFFFAOYSA-N
XLogP7.02
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.56
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-(2-phenylethyl)-N-propyl-3-[4-[3-(trifluoromethyl)cyclopentyl]phenyl]propan-1-amine?
The IUPAC name of N-(2-phenylethyl)-N-propyl-3-[4-[3-(trifluoromethyl)cyclopentyl]phenyl]propan-1-amine (CID 70238562) is N-(2-phenylethyl)-N-propyl-3-[4-[3-(trifluoromethyl)cyclopentyl]phenyl]propan-1-amine.
What is the SMILES notation for N-(2-phenylethyl)-N-propyl-3-[4-[3-(trifluoromethyl)cyclopentyl]phenyl]propan-1-amine?
The canonical SMILES for N-(2-phenylethyl)-N-propyl-3-[4-[3-(trifluoromethyl)cyclopentyl]phenyl]propan-1-amine is CCCN(CCCc1ccc(C2CCC(C(F)(F)F)C2)cc1)CCc1ccccc1.
What is the InChIKey of N-(2-phenylethyl)-N-propyl-3-[4-[3-(trifluoromethyl)cyclopentyl]phenyl]propan-1-amine?
The InChIKey is ZRLWNQQIJCZZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F3N/c1-2-17-30(19-16-21-7-4-3-5-8-21)18-6-9-22-10-12-23(13-11-22)24-14-15-25(20-24)26(27,28)29/h3-5,7-8,10-13,24-25H,2,6,9,14-20H2,1H3.
What are the key properties of N-(2-phenylethyl)-N-propyl-3-[4-[3-(trifluoromethyl)cyclopentyl]phenyl]propan-1-amine?
N-(2-phenylethyl)-N-propyl-3-[4-[3-(trifluoromethyl)cyclopentyl]phenyl]propan-1-amine has a molecular weight of 417.56 g/mol, XLogP of 7.02, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenylethyl)-N-propyl-3-[4-[3-(trifluoromethyl)cyclopentyl]phenyl]propan-1-amine is sourced from PubChem (CID 70238562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).