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

C28H38F3N — CID 70244106

IUPACN-(2-phenylethyl)-N-propan-2-yl-1-[4-[2-(trifluoromethyl)cyclopentyl]phenyl]pentan-3-amine
SMILESCCC(CCc1ccc(C2CCCC2C(F)(F)F)cc1)N(CCc1ccccc1)C(C)C
InChIInChI=1S/C28H38F3N/c1-4-25(32(21(2)3)20-19-22-9-6-5-7-10-22)18-15-23-13-16-24(17-14-23)26-11-8-12-27(26)28(29,30)31/h5-7,9-10,13-14,16-17,21,25-27H,4,8,11-12,15,18-20H2,1-3H3
InChIKeyBLYQVJUGAYUNNR-UHFFFAOYSA-N
MW445.61 g/mol
LogP7.80
Rot. Bonds10

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

N-(2-phenylethyl)-N-propan-2-yl-1-[4-[2-(trifluoromethyl)cyclopentyl]phenyl]pentan-3-amine (PubChem CID 70244106) 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-[2-(trifluoromethyl)cyclopentyl]phenyl]pentan-3-amine.

Molecular Properties

Compound NameN-(2-phenylethyl)-N-propan-2-yl-1-[4-[2-(trifluoromethyl)cyclopentyl]phenyl]pentan-3-amine
PubChem CID70244106
Molecular FormulaC28H38F3N
Molecular Weight445.61 g/mol
Exact Mass445.30
IUPAC NameN-(2-phenylethyl)-N-propan-2-yl-1-[4-[2-(trifluoromethyl)cyclopentyl]phenyl]pentan-3-amine
SMILESCCC(CCc1ccc(C2CCCC2C(F)(F)F)cc1)N(CCc1ccccc1)C(C)C
InChIInChI=1S/C28H38F3N/c1-4-25(32(21(2)3)20-19-22-9-6-5-7-10-22)18-15-23-13-16-24(17-14-23)26-11-8-12-27(26)28(29,30)31/h5-7,9-10,13-14,16-17,21,25-27H,4,8,11-12,15,18-20H2,1-3H3
InChIKeyBLYQVJUGAYUNNR-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-[2-(trifluoromethyl)cyclopentyl]phenyl]pentan-3-amine?
The IUPAC name of N-(2-phenylethyl)-N-propan-2-yl-1-[4-[2-(trifluoromethyl)cyclopentyl]phenyl]pentan-3-amine (CID 70244106) is N-(2-phenylethyl)-N-propan-2-yl-1-[4-[2-(trifluoromethyl)cyclopentyl]phenyl]pentan-3-amine.
What is the SMILES notation for N-(2-phenylethyl)-N-propan-2-yl-1-[4-[2-(trifluoromethyl)cyclopentyl]phenyl]pentan-3-amine?
The canonical SMILES for N-(2-phenylethyl)-N-propan-2-yl-1-[4-[2-(trifluoromethyl)cyclopentyl]phenyl]pentan-3-amine is CCC(CCc1ccc(C2CCCC2C(F)(F)F)cc1)N(CCc1ccccc1)C(C)C.
What is the InChIKey of N-(2-phenylethyl)-N-propan-2-yl-1-[4-[2-(trifluoromethyl)cyclopentyl]phenyl]pentan-3-amine?
The InChIKey is BLYQVJUGAYUNNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38F3N/c1-4-25(32(21(2)3)20-19-22-9-6-5-7-10-22)18-15-23-13-16-24(17-14-23)26-11-8-12-27(26)28(29,30)31/h5-7,9-10,13-14,16-17,21,25-27H,4,8,11-12,15,18-20H2,1-3H3.
What are the key properties of N-(2-phenylethyl)-N-propan-2-yl-1-[4-[2-(trifluoromethyl)cyclopentyl]phenyl]pentan-3-amine?
N-(2-phenylethyl)-N-propan-2-yl-1-[4-[2-(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-[2-(trifluoromethyl)cyclopentyl]phenyl]pentan-3-amine is sourced from PubChem (CID 70244106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).