5-tert-butyl-3-cyano-N-[5-[4-[(4,4-difluorocyclohexyl)carbamoyl]phenyl]-6-methyl-3-pyridinyl]-2-methoxybenzamide

C32H34F2N4O3 — CID 69164276

IUPAC5-tert-butyl-3-cyano-N-[5-[4-[(4,4-difluorocyclohexyl)carbamoyl]phenyl]-6-methyl-3-pyridinyl]-2-methoxybenzamide
SMILESCOc1c(C#N)cc(C(C)(C)C)cc1C(=O)Nc1cnc(C)c(-c2ccc(C(=O)NC3CCC(F)(F)CC3)cc2)c1
InChIInChI=1S/C32H34F2N4O3/c1-19-26(20-6-8-21(9-7-20)29(39)37-24-10-12-32(33,34)13-11-24)16-25(18-36-19)38-30(40)27-15-23(31(2,3)4)14-22(17-35)28(27)41-5/h6-9,14-16,18,24H,10-13H2,1-5H3,(H,37,39)(H,38,40)
InChIKeyLJMBNSVVMHACLR-UHFFFAOYSA-N
MW560.65 g/mol
LogP6.79
Rot. Bonds6

About 5-tert-butyl-3-cyano-N-[5-[4-[(4,4-difluorocyclohexyl)carbamoyl]phenyl]-6-methyl-3-pyridinyl]-2-methoxybenzamide

5-tert-butyl-3-cyano-N-[5-[4-[(4,4-difluorocyclohexyl)carbamoyl]phenyl]-6-methyl-3-pyridinyl]-2-methoxybenzamide (PubChem CID 69164276) has the molecular formula C32H34F2N4O3 and a molecular weight of 560.65 g/mol. Its IUPAC name is 5-tert-butyl-3-cyano-N-[5-[4-[(4,4-difluorocyclohexyl)carbamoyl]phenyl]-6-methyl-3-pyridinyl]-2-methoxybenzamide.

Molecular Properties

Compound Name5-tert-butyl-3-cyano-N-[5-[4-[(4,4-difluorocyclohexyl)carbamoyl]phenyl]-6-methyl-3-pyridinyl]-2-methoxybenzamide
PubChem CID69164276
Molecular FormulaC32H34F2N4O3
Molecular Weight560.65 g/mol
Exact Mass560.26
IUPAC Name5-tert-butyl-3-cyano-N-[5-[4-[(4,4-difluorocyclohexyl)carbamoyl]phenyl]-6-methyl-3-pyridinyl]-2-methoxybenzamide
SMILESCOc1c(C#N)cc(C(C)(C)C)cc1C(=O)Nc1cnc(C)c(-c2ccc(C(=O)NC3CCC(F)(F)CC3)cc2)c1
InChIInChI=1S/C32H34F2N4O3/c1-19-26(20-6-8-21(9-7-20)29(39)37-24-10-12-32(33,34)13-11-24)16-25(18-36-19)38-30(40)27-15-23(31(2,3)4)14-22(17-35)28(27)41-5/h6-9,14-16,18,24H,10-13H2,1-5H3,(H,37,39)(H,38,40)
InChIKeyLJMBNSVVMHACLR-UHFFFAOYSA-N
XLogP6.79
TPSA104.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.65
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-cyano-N-[5-[4-[(4,4-difluorocyclohexyl)carbamoyl]phenyl]-6-methyl-3-pyridinyl]-2-methoxybenzamide?
The IUPAC name of 5-tert-butyl-3-cyano-N-[5-[4-[(4,4-difluorocyclohexyl)carbamoyl]phenyl]-6-methyl-3-pyridinyl]-2-methoxybenzamide (CID 69164276) is 5-tert-butyl-3-cyano-N-[5-[4-[(4,4-difluorocyclohexyl)carbamoyl]phenyl]-6-methyl-3-pyridinyl]-2-methoxybenzamide.
What is the SMILES notation for 5-tert-butyl-3-cyano-N-[5-[4-[(4,4-difluorocyclohexyl)carbamoyl]phenyl]-6-methyl-3-pyridinyl]-2-methoxybenzamide?
The canonical SMILES for 5-tert-butyl-3-cyano-N-[5-[4-[(4,4-difluorocyclohexyl)carbamoyl]phenyl]-6-methyl-3-pyridinyl]-2-methoxybenzamide is COc1c(C#N)cc(C(C)(C)C)cc1C(=O)Nc1cnc(C)c(-c2ccc(C(=O)NC3CCC(F)(F)CC3)cc2)c1.
What is the InChIKey of 5-tert-butyl-3-cyano-N-[5-[4-[(4,4-difluorocyclohexyl)carbamoyl]phenyl]-6-methyl-3-pyridinyl]-2-methoxybenzamide?
The InChIKey is LJMBNSVVMHACLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F2N4O3/c1-19-26(20-6-8-21(9-7-20)29(39)37-24-10-12-32(33,34)13-11-24)16-25(18-36-19)38-30(40)27-15-23(31(2,3)4)14-22(17-35)28(27)41-5/h6-9,14-16,18,24H,10-13H2,1-5H3,(H,37,39)(H,38,40).
What are the key properties of 5-tert-butyl-3-cyano-N-[5-[4-[(4,4-difluorocyclohexyl)carbamoyl]phenyl]-6-methyl-3-pyridinyl]-2-methoxybenzamide?
5-tert-butyl-3-cyano-N-[5-[4-[(4,4-difluorocyclohexyl)carbamoyl]phenyl]-6-methyl-3-pyridinyl]-2-methoxybenzamide has a molecular weight of 560.65 g/mol, XLogP of 6.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-cyano-N-[5-[4-[(4,4-difluorocyclohexyl)carbamoyl]phenyl]-6-methyl-3-pyridinyl]-2-methoxybenzamide is sourced from PubChem (CID 69164276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).