(3R,4S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxolan-2-yl)pyrrolidin-3-amine

C19H22ClF3N4O3S — CID 90405553

IUPAC(3R,4S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxolan-2-yl)pyrrolidin-3-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@H](Nc3ccc(Cl)c(C(F)(F)F)c3)[C@@H](C3CCCO3)C2)c1
InChIInChI=1S/C19H22ClF3N4O3S/c1-26-10-18(24-11-26)31(28,29)27-8-13(17-3-2-6-30-17)16(9-27)25-12-4-5-15(20)14(7-12)19(21,22)23/h4-5,7,10-11,13,16-17,25H,2-3,6,8-9H2,1H3/t13-,16-,17?/m0/s1
InChIKeyCWMCYKVNNCSPFG-CCBDSKLWSA-N
MW478.92 g/mol
LogP3.37
Rot. Bonds5

About (3R,4S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxolan-2-yl)pyrrolidin-3-amine

(3R,4S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxolan-2-yl)pyrrolidin-3-amine (PubChem CID 90405553) has the molecular formula C19H22ClF3N4O3S and a molecular weight of 478.92 g/mol. Its IUPAC name is (3R,4S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxolan-2-yl)pyrrolidin-3-amine.

Molecular Properties

Compound Name(3R,4S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxolan-2-yl)pyrrolidin-3-amine
PubChem CID90405553
Molecular FormulaC19H22ClF3N4O3S
Molecular Weight478.92 g/mol
Exact Mass478.11
IUPAC Name(3R,4S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxolan-2-yl)pyrrolidin-3-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@H](Nc3ccc(Cl)c(C(F)(F)F)c3)[C@@H](C3CCCO3)C2)c1
InChIInChI=1S/C19H22ClF3N4O3S/c1-26-10-18(24-11-26)31(28,29)27-8-13(17-3-2-6-30-17)16(9-27)25-12-4-5-15(20)14(7-12)19(21,22)23/h4-5,7,10-11,13,16-17,25H,2-3,6,8-9H2,1H3/t13-,16-,17?/m0/s1
InChIKeyCWMCYKVNNCSPFG-CCBDSKLWSA-N
XLogP3.37
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.92
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxolan-2-yl)pyrrolidin-3-amine?
The IUPAC name of (3R,4S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxolan-2-yl)pyrrolidin-3-amine (CID 90405553) is (3R,4S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxolan-2-yl)pyrrolidin-3-amine.
What is the SMILES notation for (3R,4S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxolan-2-yl)pyrrolidin-3-amine?
The canonical SMILES for (3R,4S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxolan-2-yl)pyrrolidin-3-amine is Cn1cnc(S(=O)(=O)N2C[C@H](Nc3ccc(Cl)c(C(F)(F)F)c3)[C@@H](C3CCCO3)C2)c1.
What is the InChIKey of (3R,4S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxolan-2-yl)pyrrolidin-3-amine?
The InChIKey is CWMCYKVNNCSPFG-CCBDSKLWSA-N. The full InChI is InChI=1S/C19H22ClF3N4O3S/c1-26-10-18(24-11-26)31(28,29)27-8-13(17-3-2-6-30-17)16(9-27)25-12-4-5-15(20)14(7-12)19(21,22)23/h4-5,7,10-11,13,16-17,25H,2-3,6,8-9H2,1H3/t13-,16-,17?/m0/s1.
What are the key properties of (3R,4S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxolan-2-yl)pyrrolidin-3-amine?
(3R,4S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxolan-2-yl)pyrrolidin-3-amine has a molecular weight of 478.92 g/mol, XLogP of 3.37, 5 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-(trifluoromethyl)phenyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxolan-2-yl)pyrrolidin-3-amine is sourced from PubChem (CID 90405553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).