N-(2-cyclohexyl-1-pyrrolidin-2-ylethyl)-4-(difluoromethoxy)-3-methoxy-N-(3-phenylphenyl)benzamide

C33H38F2N2O3 — CID 69313586

IUPACN-(2-cyclohexyl-1-pyrrolidin-2-ylethyl)-4-(difluoromethoxy)-3-methoxy-N-(3-phenylphenyl)benzamide
SMILESCOc1cc(C(=O)N(c2cccc(-c3ccccc3)c2)C(CC2CCCCC2)C2CCCN2)ccc1OC(F)F
InChIInChI=1S/C33H38F2N2O3/c1-39-31-22-26(17-18-30(31)40-33(34)35)32(38)37(27-15-8-14-25(21-27)24-12-6-3-7-13-24)29(28-16-9-19-36-28)20-23-10-4-2-5-11-23/h3,6-8,12-15,17-18,21-23,28-29,33,36H,2,4-5,9-11,16,19-20H2,1H3
InChIKeyKTQFNWKOAFRNBJ-UHFFFAOYSA-N
MW548.67 g/mol
LogP7.70
Rot. Bonds10

About N-(2-cyclohexyl-1-pyrrolidin-2-ylethyl)-4-(difluoromethoxy)-3-methoxy-N-(3-phenylphenyl)benzamide

N-(2-cyclohexyl-1-pyrrolidin-2-ylethyl)-4-(difluoromethoxy)-3-methoxy-N-(3-phenylphenyl)benzamide (PubChem CID 69313586) has the molecular formula C33H38F2N2O3 and a molecular weight of 548.67 g/mol. Its IUPAC name is N-(2-cyclohexyl-1-pyrrolidin-2-ylethyl)-4-(difluoromethoxy)-3-methoxy-N-(3-phenylphenyl)benzamide.

Molecular Properties

Compound NameN-(2-cyclohexyl-1-pyrrolidin-2-ylethyl)-4-(difluoromethoxy)-3-methoxy-N-(3-phenylphenyl)benzamide
PubChem CID69313586
Molecular FormulaC33H38F2N2O3
Molecular Weight548.67 g/mol
Exact Mass548.29
IUPAC NameN-(2-cyclohexyl-1-pyrrolidin-2-ylethyl)-4-(difluoromethoxy)-3-methoxy-N-(3-phenylphenyl)benzamide
SMILESCOc1cc(C(=O)N(c2cccc(-c3ccccc3)c2)C(CC2CCCCC2)C2CCCN2)ccc1OC(F)F
InChIInChI=1S/C33H38F2N2O3/c1-39-31-22-26(17-18-30(31)40-33(34)35)32(38)37(27-15-8-14-25(21-27)24-12-6-3-7-13-24)29(28-16-9-19-36-28)20-23-10-4-2-5-11-23/h3,6-8,12-15,17-18,21-23,28-29,33,36H,2,4-5,9-11,16,19-20H2,1H3
InChIKeyKTQFNWKOAFRNBJ-UHFFFAOYSA-N
XLogP7.70
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.67
LogP ≤ 57.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(cyclohexylmethyl)pyrrolidine;4-(difluoromethoxy)-3-methoxy-N-methyl-N-(3-phenylphenyl)benzamide
CID 143210654
N-[(1S)-2-(4-aminocyclohexyl)-1-pyrrolidin-2-ylethyl]-N-[3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,4-dimethoxybenzamide;dihydrochloride
CID 69175273
N-[2-(cycloheptylamino)-2-oxoethyl]-4-(difluoromethoxy)-3-methoxybenzamide
CID 9217777
4-(difluoromethoxy)-3-methoxy-N-phenylbenzamide
CID 2171846
(3-methoxy-4-propan-2-yloxyphenyl)-pyrrolidin-2-ylmethanone
CID 82552949
2-[[3-(difluoromethoxy)-4-methoxybenzoyl]-methylamino]acetic acid
CID 119171808
3,4,5-trimethoxy-N-(2-methyl-3-phenylprop-2-enyl)-N-(2-phenyl-1-pyrrolidin-2-ylethyl)benzamide
CID 68682146
methyl 2-[[3-[[4-(difluoromethoxy)-3-methoxybenzoyl]amino]benzoyl]amino]acetate
CID 55727946
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 16503553
(4-aminopiperidin-1-yl)-[4-(difluoromethoxy)-3-methoxyphenyl]methanone;hydrochloride
CID 119376566
2-[[4-(difluoromethoxy)-3-methoxybenzoyl]-propylamino]acetic acid
CID 119204959
2-[butan-2-yl-[4-(difluoromethoxy)-3-methoxybenzoyl]amino]acetic acid
CID 119954510

Frequently Asked Questions

What is the IUPAC name of N-(2-cyclohexyl-1-pyrrolidin-2-ylethyl)-4-(difluoromethoxy)-3-methoxy-N-(3-phenylphenyl)benzamide?
The IUPAC name of N-(2-cyclohexyl-1-pyrrolidin-2-ylethyl)-4-(difluoromethoxy)-3-methoxy-N-(3-phenylphenyl)benzamide (CID 69313586) is N-(2-cyclohexyl-1-pyrrolidin-2-ylethyl)-4-(difluoromethoxy)-3-methoxy-N-(3-phenylphenyl)benzamide.
What is the SMILES notation for N-(2-cyclohexyl-1-pyrrolidin-2-ylethyl)-4-(difluoromethoxy)-3-methoxy-N-(3-phenylphenyl)benzamide?
The canonical SMILES for N-(2-cyclohexyl-1-pyrrolidin-2-ylethyl)-4-(difluoromethoxy)-3-methoxy-N-(3-phenylphenyl)benzamide is COc1cc(C(=O)N(c2cccc(-c3ccccc3)c2)C(CC2CCCCC2)C2CCCN2)ccc1OC(F)F.
What is the InChIKey of N-(2-cyclohexyl-1-pyrrolidin-2-ylethyl)-4-(difluoromethoxy)-3-methoxy-N-(3-phenylphenyl)benzamide?
The InChIKey is KTQFNWKOAFRNBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F2N2O3/c1-39-31-22-26(17-18-30(31)40-33(34)35)32(38)37(27-15-8-14-25(21-27)24-12-6-3-7-13-24)29(28-16-9-19-36-28)20-23-10-4-2-5-11-23/h3,6-8,12-15,17-18,21-23,28-29,33,36H,2,4-5,9-11,16,19-20H2,1H3.
What are the key properties of N-(2-cyclohexyl-1-pyrrolidin-2-ylethyl)-4-(difluoromethoxy)-3-methoxy-N-(3-phenylphenyl)benzamide?
N-(2-cyclohexyl-1-pyrrolidin-2-ylethyl)-4-(difluoromethoxy)-3-methoxy-N-(3-phenylphenyl)benzamide has a molecular weight of 548.67 g/mol, XLogP of 7.70, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyclohexyl-1-pyrrolidin-2-ylethyl)-4-(difluoromethoxy)-3-methoxy-N-(3-phenylphenyl)benzamide is sourced from PubChem (CID 69313586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).