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

C28H38F3N — CID 70242993

IUPACN-(2-phenylethyl)-N-propan-2-yl-1-[4-[3-(trifluoromethyl)cyclopentyl]phenyl]pentan-3-amine
SMILESCCC(CCc1ccc(C2CCC(C(F)(F)F)C2)cc1)N(CCc1ccccc1)C(C)C
InChIInChI=1S/C28H38F3N/c1-4-27(32(21(2)3)19-18-22-8-6-5-7-9-22)17-12-23-10-13-24(14-11-23)25-15-16-26(20-25)28(29,30)31/h5-11,13-14,21,25-27H,4,12,15-20H2,1-3H3
InChIKeyUANKQMLFOJTOOF-UHFFFAOYSA-N
MW445.61 g/mol
LogP7.80
Rot. Bonds10

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

N-(2-phenylethyl)-N-propan-2-yl-1-[4-[3-(trifluoromethyl)cyclopentyl]phenyl]pentan-3-amine (PubChem CID 70242993) has the molecular formula C28H38F3N and a molecular weight of 445.61 g/mol. Its IUPAC name is N-(2-phenylethyl)-N-propan-2-yl-1-[4-[3-(trifluoromethyl)cyclopentyl]phenyl]pentan-3-amine.

Molecular Properties

Compound NameN-(2-phenylethyl)-N-propan-2-yl-1-[4-[3-(trifluoromethyl)cyclopentyl]phenyl]pentan-3-amine
PubChem CID70242993
Molecular FormulaC28H38F3N
Molecular Weight445.61 g/mol
Exact Mass445.30
IUPAC NameN-(2-phenylethyl)-N-propan-2-yl-1-[4-[3-(trifluoromethyl)cyclopentyl]phenyl]pentan-3-amine
SMILESCCC(CCc1ccc(C2CCC(C(F)(F)F)C2)cc1)N(CCc1ccccc1)C(C)C
InChIInChI=1S/C28H38F3N/c1-4-27(32(21(2)3)19-18-22-8-6-5-7-9-22)17-12-23-10-13-24(14-11-23)25-15-16-26(20-25)28(29,30)31/h5-11,13-14,21,25-27H,4,12,15-20H2,1-3H3
InChIKeyUANKQMLFOJTOOF-UHFFFAOYSA-N
XLogP7.80
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.61
LogP ≤ 57.80
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-propan-2-yl-1-[4-[3-(trifluoromethyl)cyclopentyl]phenyl]pentan-3-amine?
The IUPAC name of N-(2-phenylethyl)-N-propan-2-yl-1-[4-[3-(trifluoromethyl)cyclopentyl]phenyl]pentan-3-amine (CID 70242993) is N-(2-phenylethyl)-N-propan-2-yl-1-[4-[3-(trifluoromethyl)cyclopentyl]phenyl]pentan-3-amine.
What is the SMILES notation for N-(2-phenylethyl)-N-propan-2-yl-1-[4-[3-(trifluoromethyl)cyclopentyl]phenyl]pentan-3-amine?
The canonical SMILES for N-(2-phenylethyl)-N-propan-2-yl-1-[4-[3-(trifluoromethyl)cyclopentyl]phenyl]pentan-3-amine is CCC(CCc1ccc(C2CCC(C(F)(F)F)C2)cc1)N(CCc1ccccc1)C(C)C.
What is the InChIKey of N-(2-phenylethyl)-N-propan-2-yl-1-[4-[3-(trifluoromethyl)cyclopentyl]phenyl]pentan-3-amine?
The InChIKey is UANKQMLFOJTOOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38F3N/c1-4-27(32(21(2)3)19-18-22-8-6-5-7-9-22)17-12-23-10-13-24(14-11-23)25-15-16-26(20-25)28(29,30)31/h5-11,13-14,21,25-27H,4,12,15-20H2,1-3H3.
What are the key properties of N-(2-phenylethyl)-N-propan-2-yl-1-[4-[3-(trifluoromethyl)cyclopentyl]phenyl]pentan-3-amine?
N-(2-phenylethyl)-N-propan-2-yl-1-[4-[3-(trifluoromethyl)cyclopentyl]phenyl]pentan-3-amine has a molecular weight of 445.61 g/mol, XLogP of 7.80, 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-propan-2-yl-1-[4-[3-(trifluoromethyl)cyclopentyl]phenyl]pentan-3-amine is sourced from PubChem (CID 70242993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).