acetic acid;(3S)-N-cyclopentyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine

C19H27F3N2O2 — CID 69062534

IUPACacetic acid;(3S)-N-cyclopentyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine
SMILESCC(=O)O.FC(F)(F)c1ccc(CN(C2CCCC2)[C@H]2CCNC2)cc1
InChIInChI=1S/C17H23F3N2.C2H4O2/c18-17(19,20)14-7-5-13(6-8-14)12-22(15-3-1-2-4-15)16-9-10-21-11-16;1-2(3)4/h5-8,15-16,21H,1-4,9-12H2;1H3,(H,3,4)/t16-;/m0./s1
InChIKeyDSHHZFLGSIAZSZ-NTISSMGPSA-N
MW372.43 g/mol
LogP3.90
Rot. Bonds4

About acetic acid;(3S)-N-cyclopentyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine

acetic acid;(3S)-N-cyclopentyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine (PubChem CID 69062534) has the molecular formula C19H27F3N2O2 and a molecular weight of 372.43 g/mol. Its IUPAC name is acetic acid;(3S)-N-cyclopentyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine.

Molecular Properties

Compound Nameacetic acid;(3S)-N-cyclopentyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine
PubChem CID69062534
Molecular FormulaC19H27F3N2O2
Molecular Weight372.43 g/mol
Exact Mass372.20
IUPAC Nameacetic acid;(3S)-N-cyclopentyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine
SMILESCC(=O)O.FC(F)(F)c1ccc(CN(C2CCCC2)[C@H]2CCNC2)cc1
InChIInChI=1S/C17H23F3N2.C2H4O2/c18-17(19,20)14-7-5-13(6-8-14)12-22(15-3-1-2-4-15)16-9-10-21-11-16;1-2(3)4/h5-8,15-16,21H,1-4,9-12H2;1H3,(H,3,4)/t16-;/m0./s1
InChIKeyDSHHZFLGSIAZSZ-NTISSMGPSA-N
XLogP3.90
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of acetic acid;(3S)-N-cyclopentyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine?
The IUPAC name of acetic acid;(3S)-N-cyclopentyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine (CID 69062534) is acetic acid;(3S)-N-cyclopentyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine.
What is the SMILES notation for acetic acid;(3S)-N-cyclopentyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine?
The canonical SMILES for acetic acid;(3S)-N-cyclopentyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine is CC(=O)O.FC(F)(F)c1ccc(CN(C2CCCC2)[C@H]2CCNC2)cc1.
What is the InChIKey of acetic acid;(3S)-N-cyclopentyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine?
The InChIKey is DSHHZFLGSIAZSZ-NTISSMGPSA-N. The full InChI is InChI=1S/C17H23F3N2.C2H4O2/c18-17(19,20)14-7-5-13(6-8-14)12-22(15-3-1-2-4-15)16-9-10-21-11-16;1-2(3)4/h5-8,15-16,21H,1-4,9-12H2;1H3,(H,3,4)/t16-;/m0./s1.
What are the key properties of acetic acid;(3S)-N-cyclopentyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine?
acetic acid;(3S)-N-cyclopentyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine has a molecular weight of 372.43 g/mol, XLogP of 3.90, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(3S)-N-cyclopentyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine is sourced from PubChem (CID 69062534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).