N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(4-fluorophenyl)-N-methyl-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine-5-carboxamide

C25H26F7N3O — CID 87452969

IUPACN-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(4-fluorophenyl)-N-methyl-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine-5-carboxamide
SMILESCN(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)N1CCC2CNCC2C1c1ccc(F)cc1
InChIInChI=1S/C25H26F7N3O/c1-34(8-6-15-10-18(24(27,28)29)12-19(11-15)25(30,31)32)23(36)35-9-7-17-13-33-14-21(17)22(35)16-2-4-20(26)5-3-16/h2-5,10-12,17,21-22,33H,6-9,13-14H2,1H3
InChIKeyILVNNDMBFAIRAX-UHFFFAOYSA-N
MW517.49 g/mol
LogP5.74
Rot. Bonds4

About N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(4-fluorophenyl)-N-methyl-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine-5-carboxamide

N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(4-fluorophenyl)-N-methyl-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine-5-carboxamide (PubChem CID 87452969) has the molecular formula C25H26F7N3O and a molecular weight of 517.49 g/mol. Its IUPAC name is N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(4-fluorophenyl)-N-methyl-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine-5-carboxamide.

Molecular Properties

Compound NameN-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(4-fluorophenyl)-N-methyl-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine-5-carboxamide
PubChem CID87452969
Molecular FormulaC25H26F7N3O
Molecular Weight517.49 g/mol
Exact Mass517.20
IUPAC NameN-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(4-fluorophenyl)-N-methyl-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine-5-carboxamide
SMILESCN(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)N1CCC2CNCC2C1c1ccc(F)cc1
InChIInChI=1S/C25H26F7N3O/c1-34(8-6-15-10-18(24(27,28)29)12-19(11-15)25(30,31)32)23(36)35-9-7-17-13-33-14-21(17)22(35)16-2-4-20(26)5-3-16/h2-5,10-12,17,21-22,33H,6-9,13-14H2,1H3
InChIKeyILVNNDMBFAIRAX-UHFFFAOYSA-N
XLogP5.74
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.49
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(4-fluorophenyl)-N-methyl-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(4-fluorophenyl)-N-methyl-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine-5-carboxamide?
The IUPAC name of N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(4-fluorophenyl)-N-methyl-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine-5-carboxamide (CID 87452969) is N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(4-fluorophenyl)-N-methyl-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine-5-carboxamide.
What is the SMILES notation for N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(4-fluorophenyl)-N-methyl-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine-5-carboxamide?
The canonical SMILES for N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(4-fluorophenyl)-N-methyl-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine-5-carboxamide is CN(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)N1CCC2CNCC2C1c1ccc(F)cc1.
What is the InChIKey of N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(4-fluorophenyl)-N-methyl-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine-5-carboxamide?
The InChIKey is ILVNNDMBFAIRAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F7N3O/c1-34(8-6-15-10-18(24(27,28)29)12-19(11-15)25(30,31)32)23(36)35-9-7-17-13-33-14-21(17)22(35)16-2-4-20(26)5-3-16/h2-5,10-12,17,21-22,33H,6-9,13-14H2,1H3.
What are the key properties of N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(4-fluorophenyl)-N-methyl-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine-5-carboxamide?
N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(4-fluorophenyl)-N-methyl-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine-5-carboxamide has a molecular weight of 517.49 g/mol, XLogP of 5.74, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(4-fluorophenyl)-N-methyl-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine-5-carboxamide is sourced from PubChem (CID 87452969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).