(3R,4S)-N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine

C22H23ClF2N4O3S — CID 90406542

IUPAC(3R,4S)-N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@H](NCc3cc(Cl)ccc3OC(F)F)[C@@H](c3ccccc3)C2)c1
InChIInChI=1S/C22H23ClF2N4O3S/c1-28-13-21(27-14-28)33(30,31)29-11-18(15-5-3-2-4-6-15)19(12-29)26-10-16-9-17(23)7-8-20(16)32-22(24)25/h2-9,13-14,18-19,22,26H,10-12H2,1H3/t18-,19+/m1/s1
InChIKeyDIBGOVKMJPUSQQ-MOPGFXCFSA-N
MW496.97 g/mol
LogP3.62
Rot. Bonds8

About (3R,4S)-N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine

(3R,4S)-N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine (PubChem CID 90406542) has the molecular formula C22H23ClF2N4O3S and a molecular weight of 496.97 g/mol. Its IUPAC name is (3R,4S)-N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3R,4S)-N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine
PubChem CID90406542
Molecular FormulaC22H23ClF2N4O3S
Molecular Weight496.97 g/mol
Exact Mass496.11
IUPAC Name(3R,4S)-N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@H](NCc3cc(Cl)ccc3OC(F)F)[C@@H](c3ccccc3)C2)c1
InChIInChI=1S/C22H23ClF2N4O3S/c1-28-13-21(27-14-28)33(30,31)29-11-18(15-5-3-2-4-6-15)19(12-29)26-10-16-9-17(23)7-8-20(16)32-22(24)25/h2-9,13-14,18-19,22,26H,10-12H2,1H3/t18-,19+/m1/s1
InChIKeyDIBGOVKMJPUSQQ-MOPGFXCFSA-N
XLogP3.62
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.97
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine?
The IUPAC name of (3R,4S)-N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine (CID 90406542) is (3R,4S)-N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine.
What is the SMILES notation for (3R,4S)-N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine?
The canonical SMILES for (3R,4S)-N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine is Cn1cnc(S(=O)(=O)N2C[C@H](NCc3cc(Cl)ccc3OC(F)F)[C@@H](c3ccccc3)C2)c1.
What is the InChIKey of (3R,4S)-N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine?
The InChIKey is DIBGOVKMJPUSQQ-MOPGFXCFSA-N. The full InChI is InChI=1S/C22H23ClF2N4O3S/c1-28-13-21(27-14-28)33(30,31)29-11-18(15-5-3-2-4-6-15)19(12-29)26-10-16-9-17(23)7-8-20(16)32-22(24)25/h2-9,13-14,18-19,22,26H,10-12H2,1H3/t18-,19+/m1/s1.
What are the key properties of (3R,4S)-N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine?
(3R,4S)-N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine has a molecular weight of 496.97 g/mol, XLogP of 3.62, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine is sourced from PubChem (CID 90406542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).