4,4-difluoro-N-[2-methyl-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

C31H45F2N5O — CID 50942944

IUPAC4,4-difluoro-N-[2-methyl-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(C)(CNC(=O)C1CCC(F)(F)CC1)c1ccccc1
InChIInChI=1S/C31H45F2N5O/c1-21(2)28-36-35-22(3)38(28)27-18-25-10-11-26(19-27)37(25)17-16-30(4,24-8-6-5-7-9-24)20-34-29(39)23-12-14-31(32,33)15-13-23/h5-9,21,23,25-27H,10-20H2,1-4H3,(H,34,39)/t25-,26+,27?,30?
InChIKeyKLDQNAOVPPWNBT-MYWNGKSDSA-N
MW541.73 g/mol
LogP6.17
Rot. Bonds9

About 4,4-difluoro-N-[2-methyl-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-[2-methyl-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 50942944) has the molecular formula C31H45F2N5O and a molecular weight of 541.73 g/mol. Its IUPAC name is 4,4-difluoro-N-[2-methyl-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-[2-methyl-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 CID50942944
Molecular FormulaC31H45F2N5O
Molecular Weight541.73 g/mol
Exact Mass541.36
IUPAC Name4,4-difluoro-N-[2-methyl-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(C)(CNC(=O)C1CCC(F)(F)CC1)c1ccccc1
InChIInChI=1S/C31H45F2N5O/c1-21(2)28-36-35-22(3)38(28)27-18-25-10-11-26(19-27)37(25)17-16-30(4,24-8-6-5-7-9-24)20-34-29(39)23-12-14-31(32,33)15-13-23/h5-9,21,23,25-27H,10-20H2,1-4H3,(H,34,39)/t25-,26+,27?,30?
InChIKeyKLDQNAOVPPWNBT-MYWNGKSDSA-N
XLogP6.17
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.73
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4,4-difluoro-N-[2-methyl-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-[2-methyl-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-[2-methyl-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 50942944) is 4,4-difluoro-N-[2-methyl-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-[2-methyl-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-[2-methyl-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(C)(CNC(=O)C1CCC(F)(F)CC1)c1ccccc1.
What is the InChIKey of 4,4-difluoro-N-[2-methyl-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 KLDQNAOVPPWNBT-MYWNGKSDSA-N. The full InChI is InChI=1S/C31H45F2N5O/c1-21(2)28-36-35-22(3)38(28)27-18-25-10-11-26(19-27)37(25)17-16-30(4,24-8-6-5-7-9-24)20-34-29(39)23-12-14-31(32,33)15-13-23/h5-9,21,23,25-27H,10-20H2,1-4H3,(H,34,39)/t25-,26+,27?,30?.
What are the key properties of 4,4-difluoro-N-[2-methyl-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-[2-methyl-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 541.73 g/mol, XLogP of 6.17, 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-[2-methyl-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 50942944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).