1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-6-(1-methylimidazol-4-yl)sulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine

C19H22ClF3N4O2S — CID 90406701

IUPAC1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-6-(1-methylimidazol-4-yl)sulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
SMILESCn1cnc(S(=O)(=O)N2CC3CCCN(Cc4ccc(C(F)(F)F)cc4Cl)C3C2)c1
InChIInChI=1S/C19H22ClF3N4O2S/c1-25-11-18(24-12-25)30(28,29)27-9-14-3-2-6-26(17(14)10-27)8-13-4-5-15(7-16(13)20)19(21,22)23/h4-5,7,11-12,14,17H,2-3,6,8-10H2,1H3
InChIKeyUBCXMVSJZGFVAI-UHFFFAOYSA-N
MW462.93 g/mol
LogP3.38
Rot. Bonds4

About 1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-6-(1-methylimidazol-4-yl)sulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine

1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-6-(1-methylimidazol-4-yl)sulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine (PubChem CID 90406701) has the molecular formula C19H22ClF3N4O2S and a molecular weight of 462.93 g/mol. Its IUPAC name is 1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-6-(1-methylimidazol-4-yl)sulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-6-(1-methylimidazol-4-yl)sulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
PubChem CID90406701
Molecular FormulaC19H22ClF3N4O2S
Molecular Weight462.93 g/mol
Exact Mass462.11
IUPAC Name1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-6-(1-methylimidazol-4-yl)sulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
SMILESCn1cnc(S(=O)(=O)N2CC3CCCN(Cc4ccc(C(F)(F)F)cc4Cl)C3C2)c1
InChIInChI=1S/C19H22ClF3N4O2S/c1-25-11-18(24-12-25)30(28,29)27-9-14-3-2-6-26(17(14)10-27)8-13-4-5-15(7-16(13)20)19(21,22)23/h4-5,7,11-12,14,17H,2-3,6,8-10H2,1H3
InChIKeyUBCXMVSJZGFVAI-UHFFFAOYSA-N
XLogP3.38
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.93
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-6-(1-methylimidazol-4-yl)sulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine?
The IUPAC name of 1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-6-(1-methylimidazol-4-yl)sulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine (CID 90406701) is 1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-6-(1-methylimidazol-4-yl)sulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine.
What is the SMILES notation for 1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-6-(1-methylimidazol-4-yl)sulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine?
The canonical SMILES for 1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-6-(1-methylimidazol-4-yl)sulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine is Cn1cnc(S(=O)(=O)N2CC3CCCN(Cc4ccc(C(F)(F)F)cc4Cl)C3C2)c1.
What is the InChIKey of 1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-6-(1-methylimidazol-4-yl)sulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine?
The InChIKey is UBCXMVSJZGFVAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClF3N4O2S/c1-25-11-18(24-12-25)30(28,29)27-9-14-3-2-6-26(17(14)10-27)8-13-4-5-15(7-16(13)20)19(21,22)23/h4-5,7,11-12,14,17H,2-3,6,8-10H2,1H3.
What are the key properties of 1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-6-(1-methylimidazol-4-yl)sulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine?
1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-6-(1-methylimidazol-4-yl)sulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine has a molecular weight of 462.93 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-6-(1-methylimidazol-4-yl)sulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine is sourced from PubChem (CID 90406701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).