(3S,4R)-4-cyclohexyl-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine

C21H27F3N4O3S — CID 90404223

IUPAC(3S,4R)-4-cyclohexyl-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@@H](Nc3cccc(OC(F)(F)F)c3)[C@H](C3CCCCC3)C2)c1
InChIInChI=1S/C21H27F3N4O3S/c1-27-13-20(25-14-27)32(29,30)28-11-18(15-6-3-2-4-7-15)19(12-28)26-16-8-5-9-17(10-16)31-21(22,23)24/h5,8-10,13-15,18-19,26H,2-4,6-7,11-12H2,1H3/t18-,19+/m0/s1
InChIKeyNLCTYKBARMBOAF-RBUKOAKNSA-N
MW472.53 g/mol
LogP4.00
Rot. Bonds6

About (3S,4R)-4-cyclohexyl-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine

(3S,4R)-4-cyclohexyl-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine (PubChem CID 90404223) has the molecular formula C21H27F3N4O3S and a molecular weight of 472.53 g/mol. Its IUPAC name is (3S,4R)-4-cyclohexyl-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S,4R)-4-cyclohexyl-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine
PubChem CID90404223
Molecular FormulaC21H27F3N4O3S
Molecular Weight472.53 g/mol
Exact Mass472.18
IUPAC Name(3S,4R)-4-cyclohexyl-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@@H](Nc3cccc(OC(F)(F)F)c3)[C@H](C3CCCCC3)C2)c1
InChIInChI=1S/C21H27F3N4O3S/c1-27-13-20(25-14-27)32(29,30)28-11-18(15-6-3-2-4-7-15)19(12-28)26-16-8-5-9-17(10-16)31-21(22,23)24/h5,8-10,13-15,18-19,26H,2-4,6-7,11-12H2,1H3/t18-,19+/m0/s1
InChIKeyNLCTYKBARMBOAF-RBUKOAKNSA-N
XLogP4.00
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.53
LogP ≤ 54.00
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
(3R,4S)-4-(1,3-dioxan-2-yl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine
CID 90405488
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
(3R,4S)-4-(1,3-dioxepan-2-yl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine
CID 90406566
1-(3-methoxyphenyl)-4-[(1-methyl-1H-imidazol-4-yl)sulfonyl]piperazine
CID 20958595
(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-[(2S)-oxolan-2-yl]-N-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine
CID 145950693
US9656955, Example 685
CID 90404476
US9656955, Example 585
CID 90404540
US9656955, Example 306
CID 90404544

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-cyclohexyl-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine?
The IUPAC name of (3S,4R)-4-cyclohexyl-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine (CID 90404223) is (3S,4R)-4-cyclohexyl-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine.
What is the SMILES notation for (3S,4R)-4-cyclohexyl-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine?
The canonical SMILES for (3S,4R)-4-cyclohexyl-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine is Cn1cnc(S(=O)(=O)N2C[C@@H](Nc3cccc(OC(F)(F)F)c3)[C@H](C3CCCCC3)C2)c1.
What is the InChIKey of (3S,4R)-4-cyclohexyl-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine?
The InChIKey is NLCTYKBARMBOAF-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H27F3N4O3S/c1-27-13-20(25-14-27)32(29,30)28-11-18(15-6-3-2-4-7-15)19(12-28)26-16-8-5-9-17(10-16)31-21(22,23)24/h5,8-10,13-15,18-19,26H,2-4,6-7,11-12H2,1H3/t18-,19+/m0/s1.
What are the key properties of (3S,4R)-4-cyclohexyl-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine?
(3S,4R)-4-cyclohexyl-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine has a molecular weight of 472.53 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-cyclohexyl-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine is sourced from PubChem (CID 90404223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).