N-[(1S)-3-[(3aS,6aR)-5-(3,5-dimethyl-1,2,4-triazol-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(3-fluorophenyl)propyl]-3,3-difluorocyclobutane-1-carboxamide

C25H32F3N5O — CID 46880774

IUPACN-[(1S)-3-[(3aS,6aR)-5-(3,5-dimethyl-1,2,4-triazol-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(3-fluorophenyl)propyl]-3,3-difluorocyclobutane-1-carboxamide
SMILESCc1nnc(C)n1C1C[C@@H]2CN(CC[C@H](NC(=O)C3CC(F)(F)C3)c3cccc(F)c3)C[C@@H]2C1
InChIInChI=1S/C25H32F3N5O/c1-15-30-31-16(2)33(15)22-9-18-13-32(14-19(18)10-22)7-6-23(17-4-3-5-21(26)8-17)29-24(34)20-11-25(27,28)12-20/h3-5,8,18-20,22-23H,6-7,9-14H2,1-2H3,(H,29,34)/t18-,19+,22?,23-/m0/s1
InChIKeyZAJKPBWRIZUMLP-GJLGXDOPSA-N
MW475.56 g/mol
LogP4.21
Rot. Bonds7

About N-[(1S)-3-[(3aS,6aR)-5-(3,5-dimethyl-1,2,4-triazol-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(3-fluorophenyl)propyl]-3,3-difluorocyclobutane-1-carboxamide

N-[(1S)-3-[(3aS,6aR)-5-(3,5-dimethyl-1,2,4-triazol-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(3-fluorophenyl)propyl]-3,3-difluorocyclobutane-1-carboxamide (PubChem CID 46880774) has the molecular formula C25H32F3N5O and a molecular weight of 475.56 g/mol. Its IUPAC name is N-[(1S)-3-[(3aS,6aR)-5-(3,5-dimethyl-1,2,4-triazol-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(3-fluorophenyl)propyl]-3,3-difluorocyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-[(1S)-3-[(3aS,6aR)-5-(3,5-dimethyl-1,2,4-triazol-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(3-fluorophenyl)propyl]-3,3-difluorocyclobutane-1-carboxamide
PubChem CID46880774
Molecular FormulaC25H32F3N5O
Molecular Weight475.56 g/mol
Exact Mass475.26
IUPAC NameN-[(1S)-3-[(3aS,6aR)-5-(3,5-dimethyl-1,2,4-triazol-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(3-fluorophenyl)propyl]-3,3-difluorocyclobutane-1-carboxamide
SMILESCc1nnc(C)n1C1C[C@@H]2CN(CC[C@H](NC(=O)C3CC(F)(F)C3)c3cccc(F)c3)C[C@@H]2C1
InChIInChI=1S/C25H32F3N5O/c1-15-30-31-16(2)33(15)22-9-18-13-32(14-19(18)10-22)7-6-23(17-4-3-5-21(26)8-17)29-24(34)20-11-25(27,28)12-20/h3-5,8,18-20,22-23H,6-7,9-14H2,1-2H3,(H,29,34)/t18-,19+,22?,23-/m0/s1
InChIKeyZAJKPBWRIZUMLP-GJLGXDOPSA-N
XLogP4.21
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.56
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(1S)-3-[(3aS,6aR)-5-(3,5-dimethyl-1,2,4-triazol-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(3-fluorophenyl)propyl]-3,3-difluorocyclobutane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-[(3aS,6aR)-5-(3,5-dimethyl-1,2,4-triazol-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(3-fluorophenyl)propyl]-3,3-difluorocyclobutane-1-carboxamide?
The IUPAC name of N-[(1S)-3-[(3aS,6aR)-5-(3,5-dimethyl-1,2,4-triazol-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(3-fluorophenyl)propyl]-3,3-difluorocyclobutane-1-carboxamide (CID 46880774) is N-[(1S)-3-[(3aS,6aR)-5-(3,5-dimethyl-1,2,4-triazol-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(3-fluorophenyl)propyl]-3,3-difluorocyclobutane-1-carboxamide.
What is the SMILES notation for N-[(1S)-3-[(3aS,6aR)-5-(3,5-dimethyl-1,2,4-triazol-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(3-fluorophenyl)propyl]-3,3-difluorocyclobutane-1-carboxamide?
The canonical SMILES for N-[(1S)-3-[(3aS,6aR)-5-(3,5-dimethyl-1,2,4-triazol-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(3-fluorophenyl)propyl]-3,3-difluorocyclobutane-1-carboxamide is Cc1nnc(C)n1C1C[C@@H]2CN(CC[C@H](NC(=O)C3CC(F)(F)C3)c3cccc(F)c3)C[C@@H]2C1.
What is the InChIKey of N-[(1S)-3-[(3aS,6aR)-5-(3,5-dimethyl-1,2,4-triazol-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(3-fluorophenyl)propyl]-3,3-difluorocyclobutane-1-carboxamide?
The InChIKey is ZAJKPBWRIZUMLP-GJLGXDOPSA-N. The full InChI is InChI=1S/C25H32F3N5O/c1-15-30-31-16(2)33(15)22-9-18-13-32(14-19(18)10-22)7-6-23(17-4-3-5-21(26)8-17)29-24(34)20-11-25(27,28)12-20/h3-5,8,18-20,22-23H,6-7,9-14H2,1-2H3,(H,29,34)/t18-,19+,22?,23-/m0/s1.
What are the key properties of N-[(1S)-3-[(3aS,6aR)-5-(3,5-dimethyl-1,2,4-triazol-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(3-fluorophenyl)propyl]-3,3-difluorocyclobutane-1-carboxamide?
N-[(1S)-3-[(3aS,6aR)-5-(3,5-dimethyl-1,2,4-triazol-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(3-fluorophenyl)propyl]-3,3-difluorocyclobutane-1-carboxamide has a molecular weight of 475.56 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-3-[(3aS,6aR)-5-(3,5-dimethyl-1,2,4-triazol-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(3-fluorophenyl)propyl]-3,3-difluorocyclobutane-1-carboxamide is sourced from PubChem (CID 46880774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).