4,4-difluoro-N-[4-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]cyclohexane-1-carboxamide

C30H43F2N5O — CID 50942806

IUPAC4,4-difluoro-N-[4-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]cyclohexane-1-carboxamide
SMILESCc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CCC(CNC(=O)C1CCC(F)(F)CC1)c1ccccc1
InChIInChI=1S/C30H43F2N5O/c1-20(2)28-35-34-21(3)37(28)27-17-25-9-10-26(18-27)36(25)16-13-24(22-7-5-4-6-8-22)19-33-29(38)23-11-14-30(31,32)15-12-23/h4-8,20,23-27H,9-19H2,1-3H3,(H,33,38)/t24?,25-,26+,27?
InChIKeyWNZDUGWDHNSPHZ-LEFQXHIOSA-N
MW527.70 g/mol
LogP5.99
Rot. Bonds9

About 4,4-difluoro-N-[4-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]cyclohexane-1-carboxamide

4,4-difluoro-N-[4-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]cyclohexane-1-carboxamide (PubChem CID 50942806) has the molecular formula C30H43F2N5O and a molecular weight of 527.70 g/mol. Its IUPAC name is 4,4-difluoro-N-[4-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4,4-difluoro-N-[4-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]cyclohexane-1-carboxamide
PubChem CID50942806
Molecular FormulaC30H43F2N5O
Molecular Weight527.70 g/mol
Exact Mass527.34
IUPAC Name4,4-difluoro-N-[4-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]cyclohexane-1-carboxamide
SMILESCc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CCC(CNC(=O)C1CCC(F)(F)CC1)c1ccccc1
InChIInChI=1S/C30H43F2N5O/c1-20(2)28-35-34-21(3)37(28)27-17-25-9-10-26(18-27)36(25)16-13-24(22-7-5-4-6-8-22)19-33-29(38)23-11-14-30(31,32)15-12-23/h4-8,20,23-27H,9-19H2,1-3H3,(H,33,38)/t24?,25-,26+,27?
InChIKeyWNZDUGWDHNSPHZ-LEFQXHIOSA-N
XLogP5.99
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.70
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4,4-difluoro-N-[4-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]cyclohexane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-N-[4-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]cyclohexane-1-carboxamide?
The IUPAC name of 4,4-difluoro-N-[4-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]cyclohexane-1-carboxamide (CID 50942806) is 4,4-difluoro-N-[4-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4,4-difluoro-N-[4-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4,4-difluoro-N-[4-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]cyclohexane-1-carboxamide is Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CCC(CNC(=O)C1CCC(F)(F)CC1)c1ccccc1.
What is the InChIKey of 4,4-difluoro-N-[4-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]cyclohexane-1-carboxamide?
The InChIKey is WNZDUGWDHNSPHZ-LEFQXHIOSA-N. The full InChI is InChI=1S/C30H43F2N5O/c1-20(2)28-35-34-21(3)37(28)27-17-25-9-10-26(18-27)36(25)16-13-24(22-7-5-4-6-8-22)19-33-29(38)23-11-14-30(31,32)15-12-23/h4-8,20,23-27H,9-19H2,1-3H3,(H,33,38)/t24?,25-,26+,27?.
What are the key properties of 4,4-difluoro-N-[4-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]cyclohexane-1-carboxamide?
4,4-difluoro-N-[4-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]cyclohexane-1-carboxamide has a molecular weight of 527.70 g/mol, XLogP of 5.99, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-N-[4-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 50942806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).