4-[5-(cyclopropanecarbonylamino)-2-methylphenyl]benzoic acid;[4-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]phenyl]azanide

C30H32F3N4O5S- — CID 159371933

IUPAC4-[5-(cyclopropanecarbonylamino)-2-methylphenyl]benzoic acid;[4-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]phenyl]azanide
SMILESCc1ccc(NC(=O)C2CC2)cc1-c1ccc(C(=O)O)cc1.[NH-]c1ccc(CN2CCN(S(=O)(=O)C(F)(F)F)CC2)cc1
InChIInChI=1S/C18H17NO3.C12H15F3N3O2S/c1-11-2-9-15(19-17(20)13-5-6-13)10-16(11)12-3-7-14(8-4-12)18(21)22;13-12(14,15)21(19,20)18-7-5-17(6-8-18)9-10-1-3-11(16)4-2-10/h2-4,7-10,13H,5-6H2,1H3,(H,19,20)(H,21,22);1-4,16H,5-9H2/q;-1
InChIKeyLJVWFPFBJXXRDF-UHFFFAOYSA-N
MW617.67 g/mol
LogP6.05
Rot. Bonds7

About 4-[5-(cyclopropanecarbonylamino)-2-methylphenyl]benzoic acid;[4-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]phenyl]azanide

4-[5-(cyclopropanecarbonylamino)-2-methylphenyl]benzoic acid;[4-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]phenyl]azanide (PubChem CID 159371933) has the molecular formula C30H32F3N4O5S- and a molecular weight of 617.67 g/mol. Its IUPAC name is 4-[5-(cyclopropanecarbonylamino)-2-methylphenyl]benzoic acid;[4-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]phenyl]azanide.

Molecular Properties

Compound Name4-[5-(cyclopropanecarbonylamino)-2-methylphenyl]benzoic acid;[4-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]phenyl]azanide
PubChem CID159371933
Molecular FormulaC30H32F3N4O5S-
Molecular Weight617.67 g/mol
Exact Mass617.21
IUPAC Name4-[5-(cyclopropanecarbonylamino)-2-methylphenyl]benzoic acid;[4-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]phenyl]azanide
SMILESCc1ccc(NC(=O)C2CC2)cc1-c1ccc(C(=O)O)cc1.[NH-]c1ccc(CN2CCN(S(=O)(=O)C(F)(F)F)CC2)cc1
InChIInChI=1S/C18H17NO3.C12H15F3N3O2S/c1-11-2-9-15(19-17(20)13-5-6-13)10-16(11)12-3-7-14(8-4-12)18(21)22;13-12(14,15)21(19,20)18-7-5-17(6-8-18)9-10-1-3-11(16)4-2-10/h2-4,7-10,13H,5-6H2,1H3,(H,19,20)(H,21,22);1-4,16H,5-9H2/q;-1
InChIKeyLJVWFPFBJXXRDF-UHFFFAOYSA-N
XLogP6.05
TPSA130.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.67
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(piperidin-1-ylmethyl)phenyl] 4-[5-(cyclopropanecarbonylamino)-2-methylphenyl]benzoate
CID 91180812
4-[5-(cyclopropanecarbonylamino)-2-(trifluoromethoxy)phenyl]-N-[4-[(4-propylsulfonylpiperazin-1-yl)methyl]phenyl]benzamide
CID 57339445
4-[5-(cyclopropanecarbonylamino)-2-methylphenyl]-N-[3-methoxy-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]benzamide
CID 90785697
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
N-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]-4-(5-amino-2-methylphenyl)benzamide
CID 68867201
(2S)-N-[3-[4-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]carbamoyl]phenyl]-4-methylphenyl]pyrrolidine-2-carboxamide
CID 71588885
N-(3-chloro-4-methylphenyl)-1-[(4-chlorophenyl)methylsulfonyl]piperidine-4-carboxamide
CID 92642585
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43922194
N-(3-acetamidophenyl)-1-[(4-methylphenyl)methyl]piperidine-4-carboxamide
CID 45019946
N-(3,4-difluorophenyl)-4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide
CID 38095674
N-(2,5-dimethylphenyl)-1-[(4-methylphenyl)methyl]piperidine-4-carboxamide
CID 45019725

Frequently Asked Questions

What is the IUPAC name of 4-[5-(cyclopropanecarbonylamino)-2-methylphenyl]benzoic acid;[4-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]phenyl]azanide?
The IUPAC name of 4-[5-(cyclopropanecarbonylamino)-2-methylphenyl]benzoic acid;[4-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]phenyl]azanide (CID 159371933) is 4-[5-(cyclopropanecarbonylamino)-2-methylphenyl]benzoic acid;[4-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]phenyl]azanide.
What is the SMILES notation for 4-[5-(cyclopropanecarbonylamino)-2-methylphenyl]benzoic acid;[4-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]phenyl]azanide?
The canonical SMILES for 4-[5-(cyclopropanecarbonylamino)-2-methylphenyl]benzoic acid;[4-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]phenyl]azanide is Cc1ccc(NC(=O)C2CC2)cc1-c1ccc(C(=O)O)cc1.[NH-]c1ccc(CN2CCN(S(=O)(=O)C(F)(F)F)CC2)cc1.
What is the InChIKey of 4-[5-(cyclopropanecarbonylamino)-2-methylphenyl]benzoic acid;[4-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]phenyl]azanide?
The InChIKey is LJVWFPFBJXXRDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3.C12H15F3N3O2S/c1-11-2-9-15(19-17(20)13-5-6-13)10-16(11)12-3-7-14(8-4-12)18(21)22;13-12(14,15)21(19,20)18-7-5-17(6-8-18)9-10-1-3-11(16)4-2-10/h2-4,7-10,13H,5-6H2,1H3,(H,19,20)(H,21,22);1-4,16H,5-9H2/q;-1.
What are the key properties of 4-[5-(cyclopropanecarbonylamino)-2-methylphenyl]benzoic acid;[4-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]phenyl]azanide?
4-[5-(cyclopropanecarbonylamino)-2-methylphenyl]benzoic acid;[4-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]phenyl]azanide has a molecular weight of 617.67 g/mol, XLogP of 6.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(cyclopropanecarbonylamino)-2-methylphenyl]benzoic acid;[4-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]phenyl]azanide is sourced from PubChem (CID 159371933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).