(3R,4S)-N-(3-chloro-4-fluorophenyl)-4-(4-fluorophenyl)-1-(1-methyltriazol-4-yl)sulfonylpyrrolidin-3-amine

C19H18ClF2N5O2S — CID 90405494

IUPAC(3R,4S)-N-(3-chloro-4-fluorophenyl)-4-(4-fluorophenyl)-1-(1-methyltriazol-4-yl)sulfonylpyrrolidin-3-amine
SMILESCn1cc(S(=O)(=O)N2C[C@H](Nc3ccc(F)c(Cl)c3)[C@@H](c3ccc(F)cc3)C2)nn1
InChIInChI=1S/C19H18ClF2N5O2S/c1-26-11-19(24-25-26)30(28,29)27-9-15(12-2-4-13(21)5-3-12)18(10-27)23-14-6-7-17(22)16(20)8-14/h2-8,11,15,18,23H,9-10H2,1H3/t15-,18+/m1/s1
InChIKeyWEENHDWGDCHBLX-QAPCUYQASA-N
MW453.90 g/mol
LogP3.02
Rot. Bonds5

About (3R,4S)-N-(3-chloro-4-fluorophenyl)-4-(4-fluorophenyl)-1-(1-methyltriazol-4-yl)sulfonylpyrrolidin-3-amine

(3R,4S)-N-(3-chloro-4-fluorophenyl)-4-(4-fluorophenyl)-1-(1-methyltriazol-4-yl)sulfonylpyrrolidin-3-amine (PubChem CID 90405494) has the molecular formula C19H18ClF2N5O2S and a molecular weight of 453.90 g/mol. Its IUPAC name is (3R,4S)-N-(3-chloro-4-fluorophenyl)-4-(4-fluorophenyl)-1-(1-methyltriazol-4-yl)sulfonylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3R,4S)-N-(3-chloro-4-fluorophenyl)-4-(4-fluorophenyl)-1-(1-methyltriazol-4-yl)sulfonylpyrrolidin-3-amine
PubChem CID90405494
Molecular FormulaC19H18ClF2N5O2S
Molecular Weight453.90 g/mol
Exact Mass453.08
IUPAC Name(3R,4S)-N-(3-chloro-4-fluorophenyl)-4-(4-fluorophenyl)-1-(1-methyltriazol-4-yl)sulfonylpyrrolidin-3-amine
SMILESCn1cc(S(=O)(=O)N2C[C@H](Nc3ccc(F)c(Cl)c3)[C@@H](c3ccc(F)cc3)C2)nn1
InChIInChI=1S/C19H18ClF2N5O2S/c1-26-11-19(24-25-26)30(28,29)27-9-15(12-2-4-13(21)5-3-12)18(10-27)23-14-6-7-17(22)16(20)8-14/h2-8,11,15,18,23H,9-10H2,1H3/t15-,18+/m1/s1
InChIKeyWEENHDWGDCHBLX-QAPCUYQASA-N
XLogP3.02
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.90
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

US9656955, Example 840
CID 90405529
N-[5-chloro-2-(triazol-1-ylmethyl)phenyl]-3-fluorobenzenesulfonamide
CID 71454247
N-[5-chloro-2-(triazol-1-ylmethyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 71457815
(3R,4S)-N-(3-chloro-4-fluorophenyl)-4-(4-fluorophenyl)-1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]pyrrolidin-3-amine
CID 86295654
US9656955, Example 194
CID 90404158
US9656955, Example 839
CID 90404674
US9656955, Example 160
CID 90405680
US9656955, Example 175
CID 90406049
US9656955, Example 841
CID 90406480
US9656955, Example 174
CID 90406698
US9656955, Example 219
CID 90405312
US9656955, Example 486
CID 90406718

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-(3-chloro-4-fluorophenyl)-4-(4-fluorophenyl)-1-(1-methyltriazol-4-yl)sulfonylpyrrolidin-3-amine?
The IUPAC name of (3R,4S)-N-(3-chloro-4-fluorophenyl)-4-(4-fluorophenyl)-1-(1-methyltriazol-4-yl)sulfonylpyrrolidin-3-amine (CID 90405494) is (3R,4S)-N-(3-chloro-4-fluorophenyl)-4-(4-fluorophenyl)-1-(1-methyltriazol-4-yl)sulfonylpyrrolidin-3-amine.
What is the SMILES notation for (3R,4S)-N-(3-chloro-4-fluorophenyl)-4-(4-fluorophenyl)-1-(1-methyltriazol-4-yl)sulfonylpyrrolidin-3-amine?
The canonical SMILES for (3R,4S)-N-(3-chloro-4-fluorophenyl)-4-(4-fluorophenyl)-1-(1-methyltriazol-4-yl)sulfonylpyrrolidin-3-amine is Cn1cc(S(=O)(=O)N2C[C@H](Nc3ccc(F)c(Cl)c3)[C@@H](c3ccc(F)cc3)C2)nn1.
What is the InChIKey of (3R,4S)-N-(3-chloro-4-fluorophenyl)-4-(4-fluorophenyl)-1-(1-methyltriazol-4-yl)sulfonylpyrrolidin-3-amine?
The InChIKey is WEENHDWGDCHBLX-QAPCUYQASA-N. The full InChI is InChI=1S/C19H18ClF2N5O2S/c1-26-11-19(24-25-26)30(28,29)27-9-15(12-2-4-13(21)5-3-12)18(10-27)23-14-6-7-17(22)16(20)8-14/h2-8,11,15,18,23H,9-10H2,1H3/t15-,18+/m1/s1.
What are the key properties of (3R,4S)-N-(3-chloro-4-fluorophenyl)-4-(4-fluorophenyl)-1-(1-methyltriazol-4-yl)sulfonylpyrrolidin-3-amine?
(3R,4S)-N-(3-chloro-4-fluorophenyl)-4-(4-fluorophenyl)-1-(1-methyltriazol-4-yl)sulfonylpyrrolidin-3-amine has a molecular weight of 453.90 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-(3-chloro-4-fluorophenyl)-4-(4-fluorophenyl)-1-(1-methyltriazol-4-yl)sulfonylpyrrolidin-3-amine is sourced from PubChem (CID 90405494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).