4-[3,5-dicyclopropyl-N-(2-hydroxyethyl)anilino]-3-(difluoromethoxy)-N-[(4-ethylsulfanylphenyl)methyl]benzamide

C31H34F2N2O3S — CID 156578423

IUPAC4-[3,5-dicyclopropyl-N-(2-hydroxyethyl)anilino]-3-(difluoromethoxy)-N-[(4-ethylsulfanylphenyl)methyl]benzamide
SMILESCCSc1ccc(CNC(=O)c2ccc(N(CCO)c3cc(C4CC4)cc(C4CC4)c3)c(OC(F)F)c2)cc1
InChIInChI=1S/C31H34F2N2O3S/c1-2-39-27-10-3-20(4-11-27)19-34-30(37)23-9-12-28(29(18-23)38-31(32)33)35(13-14-36)26-16-24(21-5-6-21)15-25(17-26)22-7-8-22/h3-4,9-12,15-18,21-22,31,36H,2,5-8,13-14,19H2,1H3,(H,34,37)
InChIKeyJODBNWBOAWVBBO-UHFFFAOYSA-N
MW552.69 g/mol
LogP7.22
Rot. Bonds13

About 4-[3,5-dicyclopropyl-N-(2-hydroxyethyl)anilino]-3-(difluoromethoxy)-N-[(4-ethylsulfanylphenyl)methyl]benzamide

4-[3,5-dicyclopropyl-N-(2-hydroxyethyl)anilino]-3-(difluoromethoxy)-N-[(4-ethylsulfanylphenyl)methyl]benzamide (PubChem CID 156578423) has the molecular formula C31H34F2N2O3S and a molecular weight of 552.69 g/mol. Its IUPAC name is 4-[3,5-dicyclopropyl-N-(2-hydroxyethyl)anilino]-3-(difluoromethoxy)-N-[(4-ethylsulfanylphenyl)methyl]benzamide.

Molecular Properties

Compound Name4-[3,5-dicyclopropyl-N-(2-hydroxyethyl)anilino]-3-(difluoromethoxy)-N-[(4-ethylsulfanylphenyl)methyl]benzamide
PubChem CID156578423
Molecular FormulaC31H34F2N2O3S
Molecular Weight552.69 g/mol
Exact Mass552.23
IUPAC Name4-[3,5-dicyclopropyl-N-(2-hydroxyethyl)anilino]-3-(difluoromethoxy)-N-[(4-ethylsulfanylphenyl)methyl]benzamide
SMILESCCSc1ccc(CNC(=O)c2ccc(N(CCO)c3cc(C4CC4)cc(C4CC4)c3)c(OC(F)F)c2)cc1
InChIInChI=1S/C31H34F2N2O3S/c1-2-39-27-10-3-20(4-11-27)19-34-30(37)23-9-12-28(29(18-23)38-31(32)33)35(13-14-36)26-16-24(21-5-6-21)15-25(17-26)22-7-8-22/h3-4,9-12,15-18,21-22,31,36H,2,5-8,13-14,19H2,1H3,(H,34,37)
InChIKeyJODBNWBOAWVBBO-UHFFFAOYSA-N
XLogP7.22
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.69
LogP ≤ 57.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(3,5-dicyclopropyl-N-methylanilino)-N-[(4-ethylsulfanylphenyl)methyl]pyridine-2-carboxamide
CID 156578534
4-(3,5-dicyclopropylphenyl)-N-[(4-ethylsulfanylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide
CID 156571472
3-(difluoromethoxy)-N-[[4-(ethylcarbamoyl)phenyl]methyl]-4-methoxybenzamide
CID 87001161
3-methoxy-4-[(3-methoxy-1,2-dihydropyridin-5-yl)-propylamino]-N-[(4-methylsulfanylphenyl)methyl]benzamide
CID 142286327
4-(difluoromethoxy)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-ethoxybenzamide
CID 9261772
N-[(4-ethylsulfanylphenyl)methyl]-3H-benzimidazole-5-carboxamide
CID 110794525
4-(2,6-dicyclopropyl-4-pyridinyl)-N-[(4-ethylsulfanylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide
CID 156571590
N-[[4-(carbamoylamino)phenyl]methyl]-3-(difluoromethoxy)-4-methoxybenzamide
CID 51122096
N-[(4-ethylsulfanylphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide;propane
CID 145315152
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-4-(difluoromethylsulfanyl)benzamide
CID 42119354
1-ethyl-4-fluorobenzene;N-[(4-ethylsulfanylphenyl)methyl]bicyclo[4.1.0]hepta-1(6),2,4-triene-3-carboxamide;N-methylpropan-2-amine
CID 145369083
6-[2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(4-ethylsulfanylphenyl)methyl]pyridine-3-carboxamide
CID 146298319

Frequently Asked Questions

What is the IUPAC name of 4-[3,5-dicyclopropyl-N-(2-hydroxyethyl)anilino]-3-(difluoromethoxy)-N-[(4-ethylsulfanylphenyl)methyl]benzamide?
The IUPAC name of 4-[3,5-dicyclopropyl-N-(2-hydroxyethyl)anilino]-3-(difluoromethoxy)-N-[(4-ethylsulfanylphenyl)methyl]benzamide (CID 156578423) is 4-[3,5-dicyclopropyl-N-(2-hydroxyethyl)anilino]-3-(difluoromethoxy)-N-[(4-ethylsulfanylphenyl)methyl]benzamide.
What is the SMILES notation for 4-[3,5-dicyclopropyl-N-(2-hydroxyethyl)anilino]-3-(difluoromethoxy)-N-[(4-ethylsulfanylphenyl)methyl]benzamide?
The canonical SMILES for 4-[3,5-dicyclopropyl-N-(2-hydroxyethyl)anilino]-3-(difluoromethoxy)-N-[(4-ethylsulfanylphenyl)methyl]benzamide is CCSc1ccc(CNC(=O)c2ccc(N(CCO)c3cc(C4CC4)cc(C4CC4)c3)c(OC(F)F)c2)cc1.
What is the InChIKey of 4-[3,5-dicyclopropyl-N-(2-hydroxyethyl)anilino]-3-(difluoromethoxy)-N-[(4-ethylsulfanylphenyl)methyl]benzamide?
The InChIKey is JODBNWBOAWVBBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F2N2O3S/c1-2-39-27-10-3-20(4-11-27)19-34-30(37)23-9-12-28(29(18-23)38-31(32)33)35(13-14-36)26-16-24(21-5-6-21)15-25(17-26)22-7-8-22/h3-4,9-12,15-18,21-22,31,36H,2,5-8,13-14,19H2,1H3,(H,34,37).
What are the key properties of 4-[3,5-dicyclopropyl-N-(2-hydroxyethyl)anilino]-3-(difluoromethoxy)-N-[(4-ethylsulfanylphenyl)methyl]benzamide?
4-[3,5-dicyclopropyl-N-(2-hydroxyethyl)anilino]-3-(difluoromethoxy)-N-[(4-ethylsulfanylphenyl)methyl]benzamide has a molecular weight of 552.69 g/mol, XLogP of 7.22, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-dicyclopropyl-N-(2-hydroxyethyl)anilino]-3-(difluoromethoxy)-N-[(4-ethylsulfanylphenyl)methyl]benzamide is sourced from PubChem (CID 156578423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).