(3R,4S)-N-[4-chloro-3-(trifluoromethoxy)phenyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine

C21H19ClF4N4O3S — CID 90404540

IUPAC(3R,4S)-N-[4-chloro-3-(trifluoromethoxy)phenyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@H](Nc3ccc(Cl)c(OC(F)(F)F)c3)[C@@H](c3ccc(F)cc3)C2)c1
InChIInChI=1S/C21H19ClF4N4O3S/c1-29-11-20(27-12-29)34(31,32)30-9-16(13-2-4-14(23)5-3-13)18(10-30)28-15-6-7-17(22)19(8-15)33-21(24,25)26/h2-8,11-12,16,18,28H,9-10H2,1H3/t16-,18+/m1/s1
InChIKeyDEBCBOLXFAOISP-AEFFLSMTSA-N
MW518.92 g/mol
LogP4.38
Rot. Bonds6

About (3R,4S)-N-[4-chloro-3-(trifluoromethoxy)phenyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine

(3R,4S)-N-[4-chloro-3-(trifluoromethoxy)phenyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine (PubChem CID 90404540) has the molecular formula C21H19ClF4N4O3S and a molecular weight of 518.92 g/mol. Its IUPAC name is (3R,4S)-N-[4-chloro-3-(trifluoromethoxy)phenyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3R,4S)-N-[4-chloro-3-(trifluoromethoxy)phenyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
PubChem CID90404540
Molecular FormulaC21H19ClF4N4O3S
Molecular Weight518.92 g/mol
Exact Mass518.08
IUPAC Name(3R,4S)-N-[4-chloro-3-(trifluoromethoxy)phenyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@H](Nc3ccc(Cl)c(OC(F)(F)F)c3)[C@@H](c3ccc(F)cc3)C2)c1
InChIInChI=1S/C21H19ClF4N4O3S/c1-29-11-20(27-12-29)34(31,32)30-9-16(13-2-4-14(23)5-3-13)18(10-30)28-15-6-7-17(22)19(8-15)33-21(24,25)26/h2-8,11-12,16,18,28H,9-10H2,1H3/t16-,18+/m1/s1
InChIKeyDEBCBOLXFAOISP-AEFFLSMTSA-N
XLogP4.38
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.92
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

US9656955, Example 329
CID 86296293
(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-[(2R)-oxan-2-yl]-N-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine
CID 90405129
US9656955, Example 651
CID 90405436
N-[[(3S,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-3-(trifluoromethoxy)aniline
CID 90405929
(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide
CID 90406103
US9656955, Example 425
CID 90404223
US9656955, Example 685
CID 90404476
US9656955, Example 306
CID 90404544
US9656955, Example 744
CID 90404551
US9656955, Example 226
CID 90404837
US9656955, Example 799
CID 90404916
US9656955, Example 788
CID 90404945

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[4-chloro-3-(trifluoromethoxy)phenyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine?
The IUPAC name of (3R,4S)-N-[4-chloro-3-(trifluoromethoxy)phenyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine (CID 90404540) is (3R,4S)-N-[4-chloro-3-(trifluoromethoxy)phenyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine.
What is the SMILES notation for (3R,4S)-N-[4-chloro-3-(trifluoromethoxy)phenyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine?
The canonical SMILES for (3R,4S)-N-[4-chloro-3-(trifluoromethoxy)phenyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine is Cn1cnc(S(=O)(=O)N2C[C@H](Nc3ccc(Cl)c(OC(F)(F)F)c3)[C@@H](c3ccc(F)cc3)C2)c1.
What is the InChIKey of (3R,4S)-N-[4-chloro-3-(trifluoromethoxy)phenyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine?
The InChIKey is DEBCBOLXFAOISP-AEFFLSMTSA-N. The full InChI is InChI=1S/C21H19ClF4N4O3S/c1-29-11-20(27-12-29)34(31,32)30-9-16(13-2-4-14(23)5-3-13)18(10-30)28-15-6-7-17(22)19(8-15)33-21(24,25)26/h2-8,11-12,16,18,28H,9-10H2,1H3/t16-,18+/m1/s1.
What are the key properties of (3R,4S)-N-[4-chloro-3-(trifluoromethoxy)phenyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine?
(3R,4S)-N-[4-chloro-3-(trifluoromethoxy)phenyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine has a molecular weight of 518.92 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-[4-chloro-3-(trifluoromethoxy)phenyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine is sourced from PubChem (CID 90404540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).