(3S)-N-[(2R)-1-(1,2,4-triazol-1-yl)butan-2-yl]-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine

C17H22F3N5O — CID 100620116

IUPAC(3S)-N-[(2R)-1-(1,2,4-triazol-1-yl)butan-2-yl]-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine
SMILESCC[C@H](Cn1cncn1)N[C@H]1CCN(c2cccc(OC(F)(F)F)c2)C1
InChIInChI=1S/C17H22F3N5O/c1-2-13(10-25-12-21-11-22-25)23-14-6-7-24(9-14)15-4-3-5-16(8-15)26-17(18,19)20/h3-5,8,11-14,23H,2,6-7,9-10H2,1H3/t13-,14+/m1/s1
InChIKeyCOUQVRDYGHLTCT-KGLIPLIRSA-N
MW369.39 g/mol
LogP2.82
Rot. Bonds7

About (3S)-N-[(2R)-1-(1,2,4-triazol-1-yl)butan-2-yl]-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine

(3S)-N-[(2R)-1-(1,2,4-triazol-1-yl)butan-2-yl]-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine (PubChem CID 100620116) has the molecular formula C17H22F3N5O and a molecular weight of 369.39 g/mol. Its IUPAC name is (3S)-N-[(2R)-1-(1,2,4-triazol-1-yl)butan-2-yl]-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S)-N-[(2R)-1-(1,2,4-triazol-1-yl)butan-2-yl]-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine
PubChem CID100620116
Molecular FormulaC17H22F3N5O
Molecular Weight369.39 g/mol
Exact Mass369.18
IUPAC Name(3S)-N-[(2R)-1-(1,2,4-triazol-1-yl)butan-2-yl]-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine
SMILESCC[C@H](Cn1cncn1)N[C@H]1CCN(c2cccc(OC(F)(F)F)c2)C1
InChIInChI=1S/C17H22F3N5O/c1-2-13(10-25-12-21-11-22-25)23-14-6-7-24(9-14)15-4-3-5-16(8-15)26-17(18,19)20/h3-5,8,11-14,23H,2,6-7,9-10H2,1H3/t13-,14+/m1/s1
InChIKeyCOUQVRDYGHLTCT-KGLIPLIRSA-N
XLogP2.82
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.39
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2R)-1-(1,2,4-triazol-1-yl)butan-2-yl]-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine?
The IUPAC name of (3S)-N-[(2R)-1-(1,2,4-triazol-1-yl)butan-2-yl]-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine (CID 100620116) is (3S)-N-[(2R)-1-(1,2,4-triazol-1-yl)butan-2-yl]-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine.
What is the SMILES notation for (3S)-N-[(2R)-1-(1,2,4-triazol-1-yl)butan-2-yl]-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine?
The canonical SMILES for (3S)-N-[(2R)-1-(1,2,4-triazol-1-yl)butan-2-yl]-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine is CC[C@H](Cn1cncn1)N[C@H]1CCN(c2cccc(OC(F)(F)F)c2)C1.
What is the InChIKey of (3S)-N-[(2R)-1-(1,2,4-triazol-1-yl)butan-2-yl]-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine?
The InChIKey is COUQVRDYGHLTCT-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H22F3N5O/c1-2-13(10-25-12-21-11-22-25)23-14-6-7-24(9-14)15-4-3-5-16(8-15)26-17(18,19)20/h3-5,8,11-14,23H,2,6-7,9-10H2,1H3/t13-,14+/m1/s1.
What are the key properties of (3S)-N-[(2R)-1-(1,2,4-triazol-1-yl)butan-2-yl]-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine?
(3S)-N-[(2R)-1-(1,2,4-triazol-1-yl)butan-2-yl]-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine has a molecular weight of 369.39 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2R)-1-(1,2,4-triazol-1-yl)butan-2-yl]-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine is sourced from PubChem (CID 100620116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).