N-[(1S)-3-[(1S,5R)-3-(3,5-dimethyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]-3,3-difluorocyclobutane-1-carboxamide

C25H32F3N5O — CID 46880849

IUPACN-[(1S)-3-[(1S,5R)-3-(3,5-dimethyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]-3,3-difluorocyclobutane-1-carboxamide
SMILESCc1nnc(C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CC(F)(F)C1)c1cccc(F)c1
InChIInChI=1S/C25H32F3N5O/c1-15-30-31-16(2)33(15)22-11-20-6-7-21(12-22)32(20)9-8-23(17-4-3-5-19(26)10-17)29-24(34)18-13-25(27,28)14-18/h3-5,10,18,20-23H,6-9,11-14H2,1-2H3,(H,29,34)/t20-,21+,22?,23-/m0/s1
InChIKeyJTQFRDFFRSPRHZ-KORDQABASA-N
MW475.56 g/mol
LogP4.49
Rot. Bonds7

About N-[(1S)-3-[(1S,5R)-3-(3,5-dimethyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]-3,3-difluorocyclobutane-1-carboxamide

N-[(1S)-3-[(1S,5R)-3-(3,5-dimethyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]-3,3-difluorocyclobutane-1-carboxamide (PubChem CID 46880849) has the molecular formula C25H32F3N5O and a molecular weight of 475.56 g/mol. Its IUPAC name is N-[(1S)-3-[(1S,5R)-3-(3,5-dimethyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]-3,3-difluorocyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-[(1S)-3-[(1S,5R)-3-(3,5-dimethyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]-3,3-difluorocyclobutane-1-carboxamide
PubChem CID46880849
Molecular FormulaC25H32F3N5O
Molecular Weight475.56 g/mol
Exact Mass475.26
IUPAC NameN-[(1S)-3-[(1S,5R)-3-(3,5-dimethyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]-3,3-difluorocyclobutane-1-carboxamide
SMILESCc1nnc(C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CC(F)(F)C1)c1cccc(F)c1
InChIInChI=1S/C25H32F3N5O/c1-15-30-31-16(2)33(15)22-11-20-6-7-21(12-22)32(20)9-8-23(17-4-3-5-19(26)10-17)29-24(34)18-13-25(27,28)14-18/h3-5,10,18,20-23H,6-9,11-14H2,1-2H3,(H,29,34)/t20-,21+,22?,23-/m0/s1
InChIKeyJTQFRDFFRSPRHZ-KORDQABASA-N
XLogP4.49
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 ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(1S)-3-[(1S,5R)-3-(3,5-dimethyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-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-[(1S,5R)-3-(3,5-dimethyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]-3,3-difluorocyclobutane-1-carboxamide?
The IUPAC name of N-[(1S)-3-[(1S,5R)-3-(3,5-dimethyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]-3,3-difluorocyclobutane-1-carboxamide (CID 46880849) is N-[(1S)-3-[(1S,5R)-3-(3,5-dimethyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]-3,3-difluorocyclobutane-1-carboxamide.
What is the SMILES notation for N-[(1S)-3-[(1S,5R)-3-(3,5-dimethyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]-3,3-difluorocyclobutane-1-carboxamide?
The canonical SMILES for N-[(1S)-3-[(1S,5R)-3-(3,5-dimethyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]-3,3-difluorocyclobutane-1-carboxamide is Cc1nnc(C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CC(F)(F)C1)c1cccc(F)c1.
What is the InChIKey of N-[(1S)-3-[(1S,5R)-3-(3,5-dimethyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]-3,3-difluorocyclobutane-1-carboxamide?
The InChIKey is JTQFRDFFRSPRHZ-KORDQABASA-N. The full InChI is InChI=1S/C25H32F3N5O/c1-15-30-31-16(2)33(15)22-11-20-6-7-21(12-22)32(20)9-8-23(17-4-3-5-19(26)10-17)29-24(34)18-13-25(27,28)14-18/h3-5,10,18,20-23H,6-9,11-14H2,1-2H3,(H,29,34)/t20-,21+,22?,23-/m0/s1.
What are the key properties of N-[(1S)-3-[(1S,5R)-3-(3,5-dimethyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]-3,3-difluorocyclobutane-1-carboxamide?
N-[(1S)-3-[(1S,5R)-3-(3,5-dimethyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]-3,3-difluorocyclobutane-1-carboxamide has a molecular weight of 475.56 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-3-[(1S,5R)-3-(3,5-dimethyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]-3,3-difluorocyclobutane-1-carboxamide is sourced from PubChem (CID 46880849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).