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

C19H22F4N4O4S — CID 90406351

IUPAC(3R,4S)-N-[4-fluoro-3-(trifluoromethoxy)phenyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxolan-3-yl)pyrrolidin-3-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@H](Nc3ccc(F)c(OC(F)(F)F)c3)[C@@H](C3CCOC3)C2)c1
InChIInChI=1S/C19H22F4N4O4S/c1-26-9-18(24-11-26)32(28,29)27-7-14(12-4-5-30-10-12)16(8-27)25-13-2-3-15(20)17(6-13)31-19(21,22)23/h2-3,6,9,11-12,14,16,25H,4-5,7-8,10H2,1H3/t12?,14-,16+/m1/s1
InChIKeyNPVBSXJGVFASOT-TUJLOAKASA-N
MW478.47 g/mol
LogP2.60
Rot. Bonds6

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

(3R,4S)-N-[4-fluoro-3-(trifluoromethoxy)phenyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxolan-3-yl)pyrrolidin-3-amine (PubChem CID 90406351) has the molecular formula C19H22F4N4O4S and a molecular weight of 478.47 g/mol. Its IUPAC name is (3R,4S)-N-[4-fluoro-3-(trifluoromethoxy)phenyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxolan-3-yl)pyrrolidin-3-amine.

Molecular Properties

Compound Name(3R,4S)-N-[4-fluoro-3-(trifluoromethoxy)phenyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxolan-3-yl)pyrrolidin-3-amine
PubChem CID90406351
Molecular FormulaC19H22F4N4O4S
Molecular Weight478.47 g/mol
Exact Mass478.13
IUPAC Name(3R,4S)-N-[4-fluoro-3-(trifluoromethoxy)phenyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxolan-3-yl)pyrrolidin-3-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@H](Nc3ccc(F)c(OC(F)(F)F)c3)[C@@H](C3CCOC3)C2)c1
InChIInChI=1S/C19H22F4N4O4S/c1-26-9-18(24-11-26)32(28,29)27-7-14(12-4-5-30-10-12)16(8-27)25-13-2-3-15(20)17(6-13)31-19(21,22)23/h2-3,6,9,11-12,14,16,25H,4-5,7-8,10H2,1H3/t12?,14-,16+/m1/s1
InChIKeyNPVBSXJGVFASOT-TUJLOAKASA-N
XLogP2.60
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.47
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3R,4S)-N-[4-fluoro-3-(trifluoromethoxy)phenyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxolan-3-yl)pyrrolidin-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,4R)-N-(3-chlorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxolan-3-yl)pyrrolidin-3-amine
CID 90405334
(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxolan-3-yl)-N-[3-(2,2,2-trifluoroethoxy)phenyl]pyrrolidin-3-amine
CID 90405846
(3S,4R)-N-(3-chlorophenyl)-4-cyclopropyl-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
CID 90404681
(3R,4S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxolan-2-yl)pyrrolidin-3-amine
CID 90405553
(3R,4S)-4-(3-fluoro-2-pyridinyl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
CID 90404481
(3R,4S)-N-(3-chloro-4-fluorophenyl)-4-(2-chlorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
CID 90406408
4-chloro-N-[2-(1-methylimidazol-4-yl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]benzamide
CID 46213935
(3R,4S)-N-[3,4-bis(trifluoromethyl)phenyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine
CID 90407512
N-[(3R,4S)-4-(2-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-2-(trifluoromethyl)pyridin-4-amine
CID 86295861
N-(3-chloro-4-fluorophenyl)-4-(3-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
CID 90404157
(3R,4S)-4-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethyl)phenyl]pyrrolidin-3-amine
CID 90405601
(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-[(3S)-oxan-3-yl]pyrrolidin-3-amine
CID 90405862

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[4-fluoro-3-(trifluoromethoxy)phenyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxolan-3-yl)pyrrolidin-3-amine?
The IUPAC name of (3R,4S)-N-[4-fluoro-3-(trifluoromethoxy)phenyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxolan-3-yl)pyrrolidin-3-amine (CID 90406351) is (3R,4S)-N-[4-fluoro-3-(trifluoromethoxy)phenyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxolan-3-yl)pyrrolidin-3-amine.
What is the SMILES notation for (3R,4S)-N-[4-fluoro-3-(trifluoromethoxy)phenyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxolan-3-yl)pyrrolidin-3-amine?
The canonical SMILES for (3R,4S)-N-[4-fluoro-3-(trifluoromethoxy)phenyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxolan-3-yl)pyrrolidin-3-amine is Cn1cnc(S(=O)(=O)N2C[C@H](Nc3ccc(F)c(OC(F)(F)F)c3)[C@@H](C3CCOC3)C2)c1.
What is the InChIKey of (3R,4S)-N-[4-fluoro-3-(trifluoromethoxy)phenyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxolan-3-yl)pyrrolidin-3-amine?
The InChIKey is NPVBSXJGVFASOT-TUJLOAKASA-N. The full InChI is InChI=1S/C19H22F4N4O4S/c1-26-9-18(24-11-26)32(28,29)27-7-14(12-4-5-30-10-12)16(8-27)25-13-2-3-15(20)17(6-13)31-19(21,22)23/h2-3,6,9,11-12,14,16,25H,4-5,7-8,10H2,1H3/t12?,14-,16+/m1/s1.
What are the key properties of (3R,4S)-N-[4-fluoro-3-(trifluoromethoxy)phenyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxolan-3-yl)pyrrolidin-3-amine?
(3R,4S)-N-[4-fluoro-3-(trifluoromethoxy)phenyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxolan-3-yl)pyrrolidin-3-amine has a molecular weight of 478.47 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-[4-fluoro-3-(trifluoromethoxy)phenyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxolan-3-yl)pyrrolidin-3-amine is sourced from PubChem (CID 90406351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).