(3S,4R)-N-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-pyridin-2-ylpyrrolidin-3-amine

C21H21ClF3N5O2S — CID 90406130

IUPAC(3S,4R)-N-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-pyridin-2-ylpyrrolidin-3-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@@H](NCc3ccc(C(F)(F)F)cc3Cl)[C@H](c3ccccn3)C2)c1
InChIInChI=1S/C21H21ClF3N5O2S/c1-29-12-20(28-13-29)33(31,32)30-10-16(18-4-2-3-7-26-18)19(11-30)27-9-14-5-6-15(8-17(14)22)21(23,24)25/h2-8,12-13,16,19,27H,9-11H2,1H3/t16-,19+/m0/s1
InChIKeyXXHYRJYAWDDCNF-QFBILLFUSA-N
MW499.95 g/mol
LogP3.43
Rot. Bonds6

About (3S,4R)-N-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-pyridin-2-ylpyrrolidin-3-amine

(3S,4R)-N-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-pyridin-2-ylpyrrolidin-3-amine (PubChem CID 90406130) has the molecular formula C21H21ClF3N5O2S and a molecular weight of 499.95 g/mol. Its IUPAC name is (3S,4R)-N-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-pyridin-2-ylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3S,4R)-N-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-pyridin-2-ylpyrrolidin-3-amine
PubChem CID90406130
Molecular FormulaC21H21ClF3N5O2S
Molecular Weight499.95 g/mol
Exact Mass499.11
IUPAC Name(3S,4R)-N-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-pyridin-2-ylpyrrolidin-3-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@@H](NCc3ccc(C(F)(F)F)cc3Cl)[C@H](c3ccccn3)C2)c1
InChIInChI=1S/C21H21ClF3N5O2S/c1-29-12-20(28-13-29)33(31,32)30-10-16(18-4-2-3-7-26-18)19(11-30)27-9-14-5-6-15(8-17(14)22)21(23,24)25/h2-8,12-13,16,19,27H,9-11H2,1H3/t16-,19+/m0/s1
InChIKeyXXHYRJYAWDDCNF-QFBILLFUSA-N
XLogP3.43
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.95
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-pyridin-2-ylpyrrolidin-3-amine?
The IUPAC name of (3S,4R)-N-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-pyridin-2-ylpyrrolidin-3-amine (CID 90406130) is (3S,4R)-N-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-pyridin-2-ylpyrrolidin-3-amine.
What is the SMILES notation for (3S,4R)-N-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-pyridin-2-ylpyrrolidin-3-amine?
The canonical SMILES for (3S,4R)-N-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-pyridin-2-ylpyrrolidin-3-amine is Cn1cnc(S(=O)(=O)N2C[C@@H](NCc3ccc(C(F)(F)F)cc3Cl)[C@H](c3ccccn3)C2)c1.
What is the InChIKey of (3S,4R)-N-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-pyridin-2-ylpyrrolidin-3-amine?
The InChIKey is XXHYRJYAWDDCNF-QFBILLFUSA-N. The full InChI is InChI=1S/C21H21ClF3N5O2S/c1-29-12-20(28-13-29)33(31,32)30-10-16(18-4-2-3-7-26-18)19(11-30)27-9-14-5-6-15(8-17(14)22)21(23,24)25/h2-8,12-13,16,19,27H,9-11H2,1H3/t16-,19+/m0/s1.
What are the key properties of (3S,4R)-N-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-pyridin-2-ylpyrrolidin-3-amine?
(3S,4R)-N-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-pyridin-2-ylpyrrolidin-3-amine has a molecular weight of 499.95 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-pyridin-2-ylpyrrolidin-3-amine is sourced from PubChem (CID 90406130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).