4-[5-(cyclopropanecarbonylamino)-2-(trifluoromethoxy)phenyl]-N-[4-[(4-propylsulfonylpiperazin-1-yl)methyl]phenyl]benzamide

C32H35F3N4O5S — CID 57339445

IUPAC4-[5-(cyclopropanecarbonylamino)-2-(trifluoromethoxy)phenyl]-N-[4-[(4-propylsulfonylpiperazin-1-yl)methyl]phenyl]benzamide
SMILESCCCS(=O)(=O)N1CCN(Cc2ccc(NC(=O)c3ccc(-c4cc(NC(=O)C5CC5)ccc4OC(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C32H35F3N4O5S/c1-2-19-45(42,43)39-17-15-38(16-18-39)21-22-3-11-26(12-4-22)36-30(40)24-7-5-23(6-8-24)28-20-27(37-31(41)25-9-10-25)13-14-29(28)44-32(33,34)35/h3-8,11-14,20,25H,2,9-10,15-19,21H2,1H3,(H,36,40)(H,37,41)
InChIKeyMAQDQJWCSSCURR-UHFFFAOYSA-N
MW644.72 g/mol
LogP5.71
Rot. Bonds11

About 4-[5-(cyclopropanecarbonylamino)-2-(trifluoromethoxy)phenyl]-N-[4-[(4-propylsulfonylpiperazin-1-yl)methyl]phenyl]benzamide

4-[5-(cyclopropanecarbonylamino)-2-(trifluoromethoxy)phenyl]-N-[4-[(4-propylsulfonylpiperazin-1-yl)methyl]phenyl]benzamide (PubChem CID 57339445) has the molecular formula C32H35F3N4O5S and a molecular weight of 644.72 g/mol. Its IUPAC name is 4-[5-(cyclopropanecarbonylamino)-2-(trifluoromethoxy)phenyl]-N-[4-[(4-propylsulfonylpiperazin-1-yl)methyl]phenyl]benzamide.

Molecular Properties

Compound Name4-[5-(cyclopropanecarbonylamino)-2-(trifluoromethoxy)phenyl]-N-[4-[(4-propylsulfonylpiperazin-1-yl)methyl]phenyl]benzamide
PubChem CID57339445
Molecular FormulaC32H35F3N4O5S
Molecular Weight644.72 g/mol
Exact Mass644.23
IUPAC Name4-[5-(cyclopropanecarbonylamino)-2-(trifluoromethoxy)phenyl]-N-[4-[(4-propylsulfonylpiperazin-1-yl)methyl]phenyl]benzamide
SMILESCCCS(=O)(=O)N1CCN(Cc2ccc(NC(=O)c3ccc(-c4cc(NC(=O)C5CC5)ccc4OC(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C32H35F3N4O5S/c1-2-19-45(42,43)39-17-15-38(16-18-39)21-22-3-11-26(12-4-22)36-30(40)24-7-5-23(6-8-24)28-20-27(37-31(41)25-9-10-25)13-14-29(28)44-32(33,34)35/h3-8,11-14,20,25H,2,9-10,15-19,21H2,1H3,(H,36,40)(H,37,41)
InChIKeyMAQDQJWCSSCURR-UHFFFAOYSA-N
XLogP5.71
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.72
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[5-(cyclopropanecarbonylamino)-2-(trifluoromethoxy)phenyl]-N-[4-[(4-propylsulfonylpiperazin-1-yl)methyl]phenyl]benzamide with MolForge

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Related Compounds

tert-butyl N-[5-phenyl-2-[[4-[(4-propylsulfonylpiperazin-1-yl)methyl]phenyl]carbamoyl]-4-(trifluoromethoxy)phenyl]carbamate
CID 68842220
4-[5-(cyclopropanecarbonylamino)-2-methylphenyl]benzoic acid;[4-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]phenyl]azanide
CID 159371933
4-[5-(cyclopropanecarbonylamino)-2-[3-(dimethylamino)propoxy]phenyl]-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]benzamide
CID 71588921
4-[2-chloro-5-(cyclohexanecarbonylamino)phenyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide
CID 67371224
4-[2-chloro-5-(cyclopropanecarbonylamino)phenyl]-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]benzamide
CID 71588888
4-[5-(cyclopropanecarbonylamino)-2-methylphenyl]-N-[3-methoxy-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]benzamide
CID 90785697
4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-(3-methylphenyl)benzamide
CID 43919042
4-(2-chlorophenyl)-N-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]benzamide
CID 141171867
N-[4-(azepan-1-ylsulfonyl)phenyl]-4-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43925178
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43922194
4-[2-chloro-5-(cyclohexylcarbamoylamino)phenyl]-N-[4-[(4-propan-2-ylsulfonylpiperazin-1-yl)methyl]phenyl]benzamide
CID 67371599
N-(3-chloro-4-methoxyphenyl)-4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43922033

Frequently Asked Questions

What is the IUPAC name of 4-[5-(cyclopropanecarbonylamino)-2-(trifluoromethoxy)phenyl]-N-[4-[(4-propylsulfonylpiperazin-1-yl)methyl]phenyl]benzamide?
The IUPAC name of 4-[5-(cyclopropanecarbonylamino)-2-(trifluoromethoxy)phenyl]-N-[4-[(4-propylsulfonylpiperazin-1-yl)methyl]phenyl]benzamide (CID 57339445) is 4-[5-(cyclopropanecarbonylamino)-2-(trifluoromethoxy)phenyl]-N-[4-[(4-propylsulfonylpiperazin-1-yl)methyl]phenyl]benzamide.
What is the SMILES notation for 4-[5-(cyclopropanecarbonylamino)-2-(trifluoromethoxy)phenyl]-N-[4-[(4-propylsulfonylpiperazin-1-yl)methyl]phenyl]benzamide?
The canonical SMILES for 4-[5-(cyclopropanecarbonylamino)-2-(trifluoromethoxy)phenyl]-N-[4-[(4-propylsulfonylpiperazin-1-yl)methyl]phenyl]benzamide is CCCS(=O)(=O)N1CCN(Cc2ccc(NC(=O)c3ccc(-c4cc(NC(=O)C5CC5)ccc4OC(F)(F)F)cc3)cc2)CC1.
What is the InChIKey of 4-[5-(cyclopropanecarbonylamino)-2-(trifluoromethoxy)phenyl]-N-[4-[(4-propylsulfonylpiperazin-1-yl)methyl]phenyl]benzamide?
The InChIKey is MAQDQJWCSSCURR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F3N4O5S/c1-2-19-45(42,43)39-17-15-38(16-18-39)21-22-3-11-26(12-4-22)36-30(40)24-7-5-23(6-8-24)28-20-27(37-31(41)25-9-10-25)13-14-29(28)44-32(33,34)35/h3-8,11-14,20,25H,2,9-10,15-19,21H2,1H3,(H,36,40)(H,37,41).
What are the key properties of 4-[5-(cyclopropanecarbonylamino)-2-(trifluoromethoxy)phenyl]-N-[4-[(4-propylsulfonylpiperazin-1-yl)methyl]phenyl]benzamide?
4-[5-(cyclopropanecarbonylamino)-2-(trifluoromethoxy)phenyl]-N-[4-[(4-propylsulfonylpiperazin-1-yl)methyl]phenyl]benzamide has a molecular weight of 644.72 g/mol, XLogP of 5.71, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(cyclopropanecarbonylamino)-2-(trifluoromethoxy)phenyl]-N-[4-[(4-propylsulfonylpiperazin-1-yl)methyl]phenyl]benzamide is sourced from PubChem (CID 57339445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).