(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[[1-(trifluoromethyl)cyclopropyl]methyl]pyrrolidin-3-amine

C19H22F4N4O2S — CID 90405358

IUPAC(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[[1-(trifluoromethyl)cyclopropyl]methyl]pyrrolidin-3-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@H](NCC3(C(F)(F)F)CC3)[C@@H](c3ccc(F)cc3)C2)c1
InChIInChI=1S/C19H22F4N4O2S/c1-26-10-17(25-12-26)30(28,29)27-8-15(13-2-4-14(20)5-3-13)16(9-27)24-11-18(6-7-18)19(21,22)23/h2-5,10,12,15-16,24H,6-9,11H2,1H3/t15-,16+/m1/s1
InChIKeyDUMSPUZTNKSDMW-CVEARBPZSA-N
MW446.47 g/mol
LogP2.65
Rot. Bonds6

About (3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[[1-(trifluoromethyl)cyclopropyl]methyl]pyrrolidin-3-amine

(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[[1-(trifluoromethyl)cyclopropyl]methyl]pyrrolidin-3-amine (PubChem CID 90405358) has the molecular formula C19H22F4N4O2S and a molecular weight of 446.47 g/mol. Its IUPAC name is (3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[[1-(trifluoromethyl)cyclopropyl]methyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[[1-(trifluoromethyl)cyclopropyl]methyl]pyrrolidin-3-amine
PubChem CID90405358
Molecular FormulaC19H22F4N4O2S
Molecular Weight446.47 g/mol
Exact Mass446.14
IUPAC Name(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[[1-(trifluoromethyl)cyclopropyl]methyl]pyrrolidin-3-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@H](NCC3(C(F)(F)F)CC3)[C@@H](c3ccc(F)cc3)C2)c1
InChIInChI=1S/C19H22F4N4O2S/c1-26-10-17(25-12-26)30(28,29)27-8-15(13-2-4-14(20)5-3-13)16(9-27)24-11-18(6-7-18)19(21,22)23/h2-5,10,12,15-16,24H,6-9,11H2,1H3/t15-,16+/m1/s1
InChIKeyDUMSPUZTNKSDMW-CVEARBPZSA-N
XLogP2.65
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.47
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[[1-(trifluoromethyl)cyclopropyl]methyl]pyrrolidin-3-amine?
The IUPAC name of (3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[[1-(trifluoromethyl)cyclopropyl]methyl]pyrrolidin-3-amine (CID 90405358) is (3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[[1-(trifluoromethyl)cyclopropyl]methyl]pyrrolidin-3-amine.
What is the SMILES notation for (3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[[1-(trifluoromethyl)cyclopropyl]methyl]pyrrolidin-3-amine?
The canonical SMILES for (3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[[1-(trifluoromethyl)cyclopropyl]methyl]pyrrolidin-3-amine is Cn1cnc(S(=O)(=O)N2C[C@H](NCC3(C(F)(F)F)CC3)[C@@H](c3ccc(F)cc3)C2)c1.
What is the InChIKey of (3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[[1-(trifluoromethyl)cyclopropyl]methyl]pyrrolidin-3-amine?
The InChIKey is DUMSPUZTNKSDMW-CVEARBPZSA-N. The full InChI is InChI=1S/C19H22F4N4O2S/c1-26-10-17(25-12-26)30(28,29)27-8-15(13-2-4-14(20)5-3-13)16(9-27)24-11-18(6-7-18)19(21,22)23/h2-5,10,12,15-16,24H,6-9,11H2,1H3/t15-,16+/m1/s1.
What are the key properties of (3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[[1-(trifluoromethyl)cyclopropyl]methyl]pyrrolidin-3-amine?
(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[[1-(trifluoromethyl)cyclopropyl]methyl]pyrrolidin-3-amine has a molecular weight of 446.47 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[[1-(trifluoromethyl)cyclopropyl]methyl]pyrrolidin-3-amine is sourced from PubChem (CID 90405358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).