4-[4-[(5-chloro-2-ethoxyphenyl)carbamoylamino]phenyl]-N-[2-fluoro-6-(trifluoromethyl)phenyl]piperazine-1-carboxamide

C27H26ClF4N5O3 — CID 91378600

IUPAC4-[4-[(5-chloro-2-ethoxyphenyl)carbamoylamino]phenyl]-N-[2-fluoro-6-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESCCOc1ccc(Cl)cc1NC(=O)Nc1ccc(N2CCN(C(=O)Nc3c(F)cccc3C(F)(F)F)CC2)cc1
InChIInChI=1S/C27H26ClF4N5O3/c1-2-40-23-11-6-17(28)16-22(23)34-25(38)33-18-7-9-19(10-8-18)36-12-14-37(15-13-36)26(39)35-24-20(27(30,31)32)4-3-5-21(24)29/h3-11,16H,2,12-15H2,1H3,(H,35,39)(H2,33,34,38)
InChIKeyYYMQPGLZYOOXQI-UHFFFAOYSA-N
MW579.98 g/mol
LogP6.89
Rot. Bonds6

About 4-[4-[(5-chloro-2-ethoxyphenyl)carbamoylamino]phenyl]-N-[2-fluoro-6-(trifluoromethyl)phenyl]piperazine-1-carboxamide

4-[4-[(5-chloro-2-ethoxyphenyl)carbamoylamino]phenyl]-N-[2-fluoro-6-(trifluoromethyl)phenyl]piperazine-1-carboxamide (PubChem CID 91378600) has the molecular formula C27H26ClF4N5O3 and a molecular weight of 579.98 g/mol. Its IUPAC name is 4-[4-[(5-chloro-2-ethoxyphenyl)carbamoylamino]phenyl]-N-[2-fluoro-6-(trifluoromethyl)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[4-[(5-chloro-2-ethoxyphenyl)carbamoylamino]phenyl]-N-[2-fluoro-6-(trifluoromethyl)phenyl]piperazine-1-carboxamide
PubChem CID91378600
Molecular FormulaC27H26ClF4N5O3
Molecular Weight579.98 g/mol
Exact Mass579.17
IUPAC Name4-[4-[(5-chloro-2-ethoxyphenyl)carbamoylamino]phenyl]-N-[2-fluoro-6-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESCCOc1ccc(Cl)cc1NC(=O)Nc1ccc(N2CCN(C(=O)Nc3c(F)cccc3C(F)(F)F)CC2)cc1
InChIInChI=1S/C27H26ClF4N5O3/c1-2-40-23-11-6-17(28)16-22(23)34-25(38)33-18-7-9-19(10-8-18)36-12-14-37(15-13-36)26(39)35-24-20(27(30,31)32)4-3-5-21(24)29/h3-11,16H,2,12-15H2,1H3,(H,35,39)(H2,33,34,38)
InChIKeyYYMQPGLZYOOXQI-UHFFFAOYSA-N
XLogP6.89
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.98
LogP ≤ 56.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

BX-471 free base
CID 512282
Bx 471
CID 5311124
1-(2-(2-((2R,5S)-4-(4-fluorobenzyl)-2,5-dimethylpiperazin-1-yl)-2-oxoethoxy)-5-chlorophenyl)-3-(2-aminoethyl)urea
CID 12112109
N-Benzyl-6-chloro-2-methyl-3,4-dihydro-2H-1,4-benzoxazine-4-carboxamide
CID 16017969
N-Benzyl-6-chloro-2-ethyl-3,4-dihydro-2H-1,4-benzoxazine-4-carboxamide
CID 16018003
6-chloro-2-ethyl-N-(4-methylbenzyl)-2,3-dihydro-4H-1,4-benzoxazine-4-carboxamide
CID 16018021
6-chloro-2-ethyl-N-(3-methoxybenzyl)-2,3-dihydro-4H-1,4-benzoxazine-4-carboxamide
CID 16018023
6-chloro-2-ethyl-N-(4-fluorobenzyl)-2,3-dihydro-4H-1,4-benzoxazine-4-carboxamide
CID 16018025
3-{2-[4-(5-Chloro-2-methylphenyl)piperazin-1-YL]ethyl}-1-(4-ethoxyphenyl)urea
CID 15989693
N-(3-chloro-4-fluorophenyl)-4-(2-methoxyphenyl)piperazine-1-carboxamide
CID 6467078
1-Piperazinecarboxamide, 4-[[3-(4-chlorophenoxy)phenyl]methyl]-N-phenyl-
CID 11704494
1-(3-Fluorobenzyl)-3-(4-(4-(2-isopropoxyphenyl)piperazin-1-yl)cyclohexyl)urea
CID 16041091

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(5-chloro-2-ethoxyphenyl)carbamoylamino]phenyl]-N-[2-fluoro-6-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The IUPAC name of 4-[4-[(5-chloro-2-ethoxyphenyl)carbamoylamino]phenyl]-N-[2-fluoro-6-(trifluoromethyl)phenyl]piperazine-1-carboxamide (CID 91378600) is 4-[4-[(5-chloro-2-ethoxyphenyl)carbamoylamino]phenyl]-N-[2-fluoro-6-(trifluoromethyl)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[4-[(5-chloro-2-ethoxyphenyl)carbamoylamino]phenyl]-N-[2-fluoro-6-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[4-[(5-chloro-2-ethoxyphenyl)carbamoylamino]phenyl]-N-[2-fluoro-6-(trifluoromethyl)phenyl]piperazine-1-carboxamide is CCOc1ccc(Cl)cc1NC(=O)Nc1ccc(N2CCN(C(=O)Nc3c(F)cccc3C(F)(F)F)CC2)cc1.
What is the InChIKey of 4-[4-[(5-chloro-2-ethoxyphenyl)carbamoylamino]phenyl]-N-[2-fluoro-6-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The InChIKey is YYMQPGLZYOOXQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClF4N5O3/c1-2-40-23-11-6-17(28)16-22(23)34-25(38)33-18-7-9-19(10-8-18)36-12-14-37(15-13-36)26(39)35-24-20(27(30,31)32)4-3-5-21(24)29/h3-11,16H,2,12-15H2,1H3,(H,35,39)(H2,33,34,38).
What are the key properties of 4-[4-[(5-chloro-2-ethoxyphenyl)carbamoylamino]phenyl]-N-[2-fluoro-6-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
4-[4-[(5-chloro-2-ethoxyphenyl)carbamoylamino]phenyl]-N-[2-fluoro-6-(trifluoromethyl)phenyl]piperazine-1-carboxamide has a molecular weight of 579.98 g/mol, XLogP of 6.89, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(5-chloro-2-ethoxyphenyl)carbamoylamino]phenyl]-N-[2-fluoro-6-(trifluoromethyl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 91378600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).