5-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-N,N-diethyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide

C31H33F6N5O3 — CID 42661858

IUPAC5-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-N,N-diethyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide
SMILESCCN(CC)C(=O)c1cc(NC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc1N1CCN(c2ccccc2OC)CC1
InChIInChI=1S/C31H33F6N5O3/c1-4-40(5-2)28(43)24-19-22(38-29(44)39-23-17-20(30(32,33)34)16-21(18-23)31(35,36)37)10-11-25(24)41-12-14-42(15-13-41)26-8-6-7-9-27(26)45-3/h6-11,16-19H,4-5,12-15H2,1-3H3,(H2,38,39,44)
InChIKeyFQSYZBZXABUYHB-UHFFFAOYSA-N
MW637.63 g/mol
LogP7.19
Rot. Bonds8

About 5-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-N,N-diethyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide

5-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-N,N-diethyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide (PubChem CID 42661858) has the molecular formula C31H33F6N5O3 and a molecular weight of 637.63 g/mol. Its IUPAC name is 5-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-N,N-diethyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide.

Molecular Properties

Compound Name5-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-N,N-diethyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide
PubChem CID42661858
Molecular FormulaC31H33F6N5O3
Molecular Weight637.63 g/mol
Exact Mass637.25
IUPAC Name5-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-N,N-diethyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide
SMILESCCN(CC)C(=O)c1cc(NC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc1N1CCN(c2ccccc2OC)CC1
InChIInChI=1S/C31H33F6N5O3/c1-4-40(5-2)28(43)24-19-22(38-29(44)39-23-17-20(30(32,33)34)16-21(18-23)31(35,36)37)10-11-25(24)41-12-14-42(15-13-41)26-8-6-7-9-27(26)45-3/h6-11,16-19H,4-5,12-15H2,1-3H3,(H2,38,39,44)
InChIKeyFQSYZBZXABUYHB-UHFFFAOYSA-N
XLogP7.19
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.63
LogP ≤ 57.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

5-[(2,6-dimethylphenyl)carbamoylamino]-N,N-diethyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide
CID 42661861
5-(butylcarbamoylamino)-N,N-diethyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide
CID 4224543
5-(3,3-dimethylbutanoylamino)-N,N-diethyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide
CID 1066302
5-[(2,2-dichloroacetyl)amino]-N,N-diethyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide
CID 42757086
N,N-diethyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(2-phenylsulfanylacetyl)amino]benzamide
CID 1066326
N,N-diethyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(2-thiophen-2-ylacetyl)amino]benzamide
CID 1066303
N-benzyl-5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide
CID 4008168
2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-propan-2-yl-5-[[2-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 42659925
5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-N-cyclopropyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide
CID 5206586
2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-phenylethyl)-5-[[2-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 42756318
4-[2-(diethylcarbamoyl)-4-[(2-methoxyacetyl)amino]phenyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 42673279
2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(propanoylamino)benzoic acid
CID 46362995

Frequently Asked Questions

What is the IUPAC name of 5-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-N,N-diethyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide?
The IUPAC name of 5-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-N,N-diethyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide (CID 42661858) is 5-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-N,N-diethyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide.
What is the SMILES notation for 5-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-N,N-diethyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide?
The canonical SMILES for 5-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-N,N-diethyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide is CCN(CC)C(=O)c1cc(NC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc1N1CCN(c2ccccc2OC)CC1.
What is the InChIKey of 5-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-N,N-diethyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide?
The InChIKey is FQSYZBZXABUYHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F6N5O3/c1-4-40(5-2)28(43)24-19-22(38-29(44)39-23-17-20(30(32,33)34)16-21(18-23)31(35,36)37)10-11-25(24)41-12-14-42(15-13-41)26-8-6-7-9-27(26)45-3/h6-11,16-19H,4-5,12-15H2,1-3H3,(H2,38,39,44).
What are the key properties of 5-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-N,N-diethyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide?
5-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-N,N-diethyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide has a molecular weight of 637.63 g/mol, XLogP of 7.19, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-N,N-diethyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide is sourced from PubChem (CID 42661858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).