(3S)-1-(5-chloro-2-pyridinyl)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine

C17H16ClF4N3 — CID 59860364

IUPAC(3S)-1-(5-chloro-2-pyridinyl)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine
SMILESFc1ccc(CN[C@H]2CCN(c3ccc(Cl)cn3)C2)c(C(F)(F)F)c1
InChIInChI=1S/C17H16ClF4N3/c18-12-2-4-16(24-9-12)25-6-5-14(10-25)23-8-11-1-3-13(19)7-15(11)17(20,21)22/h1-4,7,9,14,23H,5-6,8,10H2/t14-/m0/s1
InChIKeyBSTUWYNLTUQPQR-AWEZNQCLSA-N
MW373.78 g/mol
LogP4.26
Rot. Bonds4

About (3S)-1-(5-chloro-2-pyridinyl)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine

(3S)-1-(5-chloro-2-pyridinyl)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine (PubChem CID 59860364) has the molecular formula C17H16ClF4N3 and a molecular weight of 373.78 g/mol. Its IUPAC name is (3S)-1-(5-chloro-2-pyridinyl)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S)-1-(5-chloro-2-pyridinyl)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine
PubChem CID59860364
Molecular FormulaC17H16ClF4N3
Molecular Weight373.78 g/mol
Exact Mass373.10
IUPAC Name(3S)-1-(5-chloro-2-pyridinyl)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine
SMILESFc1ccc(CN[C@H]2CCN(c3ccc(Cl)cn3)C2)c(C(F)(F)F)c1
InChIInChI=1S/C17H16ClF4N3/c18-12-2-4-16(24-9-12)25-6-5-14(10-25)23-8-11-1-3-13(19)7-15(11)17(20,21)22/h1-4,7,9,14,23H,5-6,8,10H2/t14-/m0/s1
InChIKeyBSTUWYNLTUQPQR-AWEZNQCLSA-N
XLogP4.26
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.78
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-(5-chloro-2-pyridinyl)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine?
The IUPAC name of (3S)-1-(5-chloro-2-pyridinyl)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine (CID 59860364) is (3S)-1-(5-chloro-2-pyridinyl)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine.
What is the SMILES notation for (3S)-1-(5-chloro-2-pyridinyl)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine?
The canonical SMILES for (3S)-1-(5-chloro-2-pyridinyl)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine is Fc1ccc(CN[C@H]2CCN(c3ccc(Cl)cn3)C2)c(C(F)(F)F)c1.
What is the InChIKey of (3S)-1-(5-chloro-2-pyridinyl)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine?
The InChIKey is BSTUWYNLTUQPQR-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H16ClF4N3/c18-12-2-4-16(24-9-12)25-6-5-14(10-25)23-8-11-1-3-13(19)7-15(11)17(20,21)22/h1-4,7,9,14,23H,5-6,8,10H2/t14-/m0/s1.
What are the key properties of (3S)-1-(5-chloro-2-pyridinyl)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine?
(3S)-1-(5-chloro-2-pyridinyl)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine has a molecular weight of 373.78 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(5-chloro-2-pyridinyl)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine is sourced from PubChem (CID 59860364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).