(3S,4R)-N-(3-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine

C20H21FN4O2S — CID 90404978

IUPAC(3S,4R)-N-(3-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@@H](Nc3cccc(F)c3)[C@H](c3ccccc3)C2)c1
InChIInChI=1S/C20H21FN4O2S/c1-24-13-20(22-14-24)28(26,27)25-11-18(15-6-3-2-4-7-15)19(12-25)23-17-9-5-8-16(21)10-17/h2-10,13-14,18-19,23H,11-12H2,1H3/t18-,19+/m0/s1
InChIKeyXMNRKCIYHRHRSE-RBUKOAKNSA-N
MW400.48 g/mol
LogP2.83
Rot. Bonds5

About (3S,4R)-N-(3-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine

(3S,4R)-N-(3-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine (PubChem CID 90404978) has the molecular formula C20H21FN4O2S and a molecular weight of 400.48 g/mol. Its IUPAC name is (3S,4R)-N-(3-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3S,4R)-N-(3-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine
PubChem CID90404978
Molecular FormulaC20H21FN4O2S
Molecular Weight400.48 g/mol
Exact Mass400.14
IUPAC Name(3S,4R)-N-(3-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@@H](Nc3cccc(F)c3)[C@H](c3ccccc3)C2)c1
InChIInChI=1S/C20H21FN4O2S/c1-24-13-20(22-14-24)28(26,27)25-11-18(15-6-3-2-4-7-15)19(12-25)23-17-9-5-8-16(21)10-17/h2-10,13-14,18-19,23H,11-12H2,1H3/t18-,19+/m0/s1
InChIKeyXMNRKCIYHRHRSE-RBUKOAKNSA-N
XLogP2.83
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-phenylpyrrolidin-3-amine
CID 90404613
(3S,4R)-4-(2-fluorophenyl)-N-(3-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
CID 90405476
N-(3-chloro-4-fluorophenyl)-4-(3-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
CID 90404157
(3R,4S)-N-[3,4-bis(trifluoromethyl)phenyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine
CID 90407512
(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-(3-piperidin-4-ylphenyl)pyrrolidin-3-amine
CID 90404828
4-(3-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[4-(trifluoromethyl)phenyl]pyrrolidin-3-amine
CID 90405876
N-(2,3-dihydro-1H-inden-5-yl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine
CID 140653739
N-(2,3-difluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine
CID 90406946
N-[4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-2-(trifluoromethyl)pyridin-4-amine
CID 90404732
4-fluoro-3-[[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]amino]benzonitrile
CID 86297668
2-fluoro-3-[[1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]amino]benzonitrile
CID 90404923
2-methoxy-5-[[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]amino]benzonitrile
CID 90407118

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-(3-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine?
The IUPAC name of (3S,4R)-N-(3-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine (CID 90404978) is (3S,4R)-N-(3-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine.
What is the SMILES notation for (3S,4R)-N-(3-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine?
The canonical SMILES for (3S,4R)-N-(3-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine is Cn1cnc(S(=O)(=O)N2C[C@@H](Nc3cccc(F)c3)[C@H](c3ccccc3)C2)c1.
What is the InChIKey of (3S,4R)-N-(3-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine?
The InChIKey is XMNRKCIYHRHRSE-RBUKOAKNSA-N. The full InChI is InChI=1S/C20H21FN4O2S/c1-24-13-20(22-14-24)28(26,27)25-11-18(15-6-3-2-4-7-15)19(12-25)23-17-9-5-8-16(21)10-17/h2-10,13-14,18-19,23H,11-12H2,1H3/t18-,19+/m0/s1.
What are the key properties of (3S,4R)-N-(3-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine?
(3S,4R)-N-(3-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine has a molecular weight of 400.48 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N-(3-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine is sourced from PubChem (CID 90404978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).