(3S,4R)-4-phenyl-1-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]pyrrolidin-3-amine

C15H16F3N3S — CID 120846765

IUPAC(3S,4R)-4-phenyl-1-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]pyrrolidin-3-amine
SMILESN[C@@H]1CN(Cc2ncc(C(F)(F)F)s2)C[C@H]1c1ccccc1
InChIInChI=1S/C15H16F3N3S/c16-15(17,18)13-6-20-14(22-13)9-21-7-11(12(19)8-21)10-4-2-1-3-5-10/h1-6,11-12H,7-9,19H2/t11-,12+/m0/s1
InChIKeyOQVHVLGOWQSZOD-NWDGAFQWSA-N
MW327.38 g/mol
LogP3.09
Rot. Bonds3

About (3S,4R)-4-phenyl-1-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]pyrrolidin-3-amine

(3S,4R)-4-phenyl-1-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]pyrrolidin-3-amine (PubChem CID 120846765) has the molecular formula C15H16F3N3S and a molecular weight of 327.38 g/mol. Its IUPAC name is (3S,4R)-4-phenyl-1-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S,4R)-4-phenyl-1-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]pyrrolidin-3-amine
PubChem CID120846765
Molecular FormulaC15H16F3N3S
Molecular Weight327.38 g/mol
Exact Mass327.10
IUPAC Name(3S,4R)-4-phenyl-1-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]pyrrolidin-3-amine
SMILESN[C@@H]1CN(Cc2ncc(C(F)(F)F)s2)C[C@H]1c1ccccc1
InChIInChI=1S/C15H16F3N3S/c16-15(17,18)13-6-20-14(22-13)9-21-7-11(12(19)8-21)10-4-2-1-3-5-10/h1-6,11-12H,7-9,19H2/t11-,12+/m0/s1
InChIKeyOQVHVLGOWQSZOD-NWDGAFQWSA-N
XLogP3.09
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4R)-1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120770237
(3S,4R)-4-phenyl-1-[(5-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidin-3-amine;hydrochloride
CID 120770297
(3S)-1-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]pyrrolidin-3-amine
CID 120836248
(3S,4R)-1-[(2-cyclopentyl-1,3-thiazol-5-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120769839
(3S,4R)-4-phenyl-1-(thiadiazol-4-ylmethyl)pyrrolidin-3-amine
CID 120769866
(3S,4R)-1-benzyl-4-[4-(trifluoromethyl)phenyl]pyrrolidin-3-amine
CID 139593254
[(3R,4R)-1-[(5-chloro-1,3-thiazol-2-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120769339
(3S,4R)-4-phenyl-1-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]pyrrolidin-3-amine
CID 120770481
(3S,4R)-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120769889
[(3R,4R)-4-phenyl-1-[(5-propan-2-yl-1,3-thiazol-2-yl)methyl]pyrrolidin-3-yl]methanamine;hydrochloride
CID 120769343
(3S,4R)-1-[(4-cyclopropyl-1,3-thiazol-5-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120846852
(3R,4S)-1-(2-fluoroethyl)-4-phenylpyrrolidin-3-amine
CID 122424567

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-phenyl-1-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]pyrrolidin-3-amine?
The IUPAC name of (3S,4R)-4-phenyl-1-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]pyrrolidin-3-amine (CID 120846765) is (3S,4R)-4-phenyl-1-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]pyrrolidin-3-amine.
What is the SMILES notation for (3S,4R)-4-phenyl-1-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]pyrrolidin-3-amine?
The canonical SMILES for (3S,4R)-4-phenyl-1-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]pyrrolidin-3-amine is N[C@@H]1CN(Cc2ncc(C(F)(F)F)s2)C[C@H]1c1ccccc1.
What is the InChIKey of (3S,4R)-4-phenyl-1-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]pyrrolidin-3-amine?
The InChIKey is OQVHVLGOWQSZOD-NWDGAFQWSA-N. The full InChI is InChI=1S/C15H16F3N3S/c16-15(17,18)13-6-20-14(22-13)9-21-7-11(12(19)8-21)10-4-2-1-3-5-10/h1-6,11-12H,7-9,19H2/t11-,12+/m0/s1.
What are the key properties of (3S,4R)-4-phenyl-1-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]pyrrolidin-3-amine?
(3S,4R)-4-phenyl-1-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]pyrrolidin-3-amine has a molecular weight of 327.38 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-phenyl-1-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]pyrrolidin-3-amine is sourced from PubChem (CID 120846765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).