(3S)-N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-amine

C17H21F3N4 — CID 97232134

IUPAC(3S)-N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-amine
SMILESC[C@H](N[C@H]1CCN(c2ccc(C(F)(F)F)cc2)C1)c1cnn(C)c1
InChIInChI=1S/C17H21F3N4/c1-12(13-9-21-23(2)10-13)22-15-7-8-24(11-15)16-5-3-14(4-6-16)17(18,19)20/h3-6,9-10,12,15,22H,7-8,11H2,1-2H3/t12-,15-/m0/s1
InChIKeyVSVUQQDORHKRLJ-WFASDCNBSA-N
MW338.38 g/mol
LogP3.37
Rot. Bonds4

About (3S)-N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-amine

(3S)-N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-amine (PubChem CID 97232134) has the molecular formula C17H21F3N4 and a molecular weight of 338.38 g/mol. Its IUPAC name is (3S)-N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S)-N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-amine
PubChem CID97232134
Molecular FormulaC17H21F3N4
Molecular Weight338.38 g/mol
Exact Mass338.17
IUPAC Name(3S)-N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-amine
SMILESC[C@H](N[C@H]1CCN(c2ccc(C(F)(F)F)cc2)C1)c1cnn(C)c1
InChIInChI=1S/C17H21F3N4/c1-12(13-9-21-23(2)10-13)22-15-7-8-24(11-15)16-5-3-14(4-6-16)17(18,19)20/h3-6,9-10,12,15,22H,7-8,11H2,1-2H3/t12-,15-/m0/s1
InChIKeyVSVUQQDORHKRLJ-WFASDCNBSA-N
XLogP3.37
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-N-[(1R)-1-pyrazin-2-ylethyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-amine
CID 97232131
(2S)-2-hydroxy-N-[(3S)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]propanamide
CID 97337783
N-[(3R)-1-(6-methyl-3-pyridinyl)pyrrolidin-3-yl]-2-[4-(trifluoromethyl)phenyl]propanamide
CID 165043198
1-(1-methylpyrazol-4-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine
CID 62881310
2-[4-(trifluoromethyl)phenyl]-N-[1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]propanamide
CID 146302542
(3R)-N-[(1R)-1-(3-methoxyphenyl)ethyl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-amine
CID 11516096
1-[1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]ethanol
CID 112627963
1-[1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]ethanamine
CID 103976672
(3S)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-amine
CID 18725667
1-[1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]ethanamine
CID 55257621
5-methyl-N-[(3S)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-1H-pyrazole-4-carboxamide
CID 97214039
3,3,5,5-tetramethyl-N-[1-(1-methylpyrazol-4-yl)ethyl]cyclohexan-1-amine
CID 112568566

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-amine?
The IUPAC name of (3S)-N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-amine (CID 97232134) is (3S)-N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-amine.
What is the SMILES notation for (3S)-N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-amine?
The canonical SMILES for (3S)-N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-amine is C[C@H](N[C@H]1CCN(c2ccc(C(F)(F)F)cc2)C1)c1cnn(C)c1.
What is the InChIKey of (3S)-N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-amine?
The InChIKey is VSVUQQDORHKRLJ-WFASDCNBSA-N. The full InChI is InChI=1S/C17H21F3N4/c1-12(13-9-21-23(2)10-13)22-15-7-8-24(11-15)16-5-3-14(4-6-16)17(18,19)20/h3-6,9-10,12,15,22H,7-8,11H2,1-2H3/t12-,15-/m0/s1.
What are the key properties of (3S)-N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-amine?
(3S)-N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-amine has a molecular weight of 338.38 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-amine is sourced from PubChem (CID 97232134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).