N-[1-[(3aS,6aR)-5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]-N-methylacetamide

C23H27ClF3N5O2 — CID 138716621

IUPACN-[1-[(3aS,6aR)-5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]-N-methylacetamide
SMILESCC(=O)N(C)c1cnn(C(=O)N2C[C@H]3CC(N(C)Cc4cc(Cl)ccc4C(F)(F)F)C[C@H]3C2)c1
InChIInChI=1S/C23H27ClF3N5O2/c1-14(33)30(3)20-9-28-32(13-20)22(34)31-11-15-7-19(8-16(15)12-31)29(2)10-17-6-18(24)4-5-21(17)23(25,26)27/h4-6,9,13,15-16,19H,7-8,10-12H2,1-3H3/t15-,16+,19?
InChIKeyUIAADNLXFZNJKG-MCPYQZEQSA-N
MW497.95 g/mol
LogP4.35
Rot. Bonds4

About N-[1-[(3aS,6aR)-5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]-N-methylacetamide

N-[1-[(3aS,6aR)-5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]-N-methylacetamide (PubChem CID 138716621) has the molecular formula C23H27ClF3N5O2 and a molecular weight of 497.95 g/mol. Its IUPAC name is N-[1-[(3aS,6aR)-5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-[1-[(3aS,6aR)-5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]-N-methylacetamide
PubChem CID138716621
Molecular FormulaC23H27ClF3N5O2
Molecular Weight497.95 g/mol
Exact Mass497.18
IUPAC NameN-[1-[(3aS,6aR)-5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]-N-methylacetamide
SMILESCC(=O)N(C)c1cnn(C(=O)N2C[C@H]3CC(N(C)Cc4cc(Cl)ccc4C(F)(F)F)C[C@H]3C2)c1
InChIInChI=1S/C23H27ClF3N5O2/c1-14(33)30(3)20-9-28-32(13-20)22(34)31-11-15-7-19(8-16(15)12-31)29(2)10-17-6-18(24)4-5-21(17)23(25,26)27/h4-6,9,13,15-16,19H,7-8,10-12H2,1-3H3/t15-,16+,19?
InChIKeyUIAADNLXFZNJKG-MCPYQZEQSA-N
XLogP4.35
TPSA61.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.95
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-[1-[(3aS,6aR)-5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]-N-methylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(3aS,6aR)-5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]-N-methylacetamide?
The IUPAC name of N-[1-[(3aS,6aR)-5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]-N-methylacetamide (CID 138716621) is N-[1-[(3aS,6aR)-5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]-N-methylacetamide.
What is the SMILES notation for N-[1-[(3aS,6aR)-5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]-N-methylacetamide?
The canonical SMILES for N-[1-[(3aS,6aR)-5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]-N-methylacetamide is CC(=O)N(C)c1cnn(C(=O)N2C[C@H]3CC(N(C)Cc4cc(Cl)ccc4C(F)(F)F)C[C@H]3C2)c1.
What is the InChIKey of N-[1-[(3aS,6aR)-5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]-N-methylacetamide?
The InChIKey is UIAADNLXFZNJKG-MCPYQZEQSA-N. The full InChI is InChI=1S/C23H27ClF3N5O2/c1-14(33)30(3)20-9-28-32(13-20)22(34)31-11-15-7-19(8-16(15)12-31)29(2)10-17-6-18(24)4-5-21(17)23(25,26)27/h4-6,9,13,15-16,19H,7-8,10-12H2,1-3H3/t15-,16+,19?.
What are the key properties of N-[1-[(3aS,6aR)-5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]-N-methylacetamide?
N-[1-[(3aS,6aR)-5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]-N-methylacetamide has a molecular weight of 497.95 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3aS,6aR)-5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]-N-methylacetamide is sourced from PubChem (CID 138716621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).