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

C27H27ClF3N5O3 — CID 91192403

IUPACN-[2-chloro-6-(trifluoromethyl)phenyl]-4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide
SMILESCOc1ccc(C)cc1NC(=O)Nc1ccc(N2CCN(C(=O)Nc3c(Cl)cccc3C(F)(F)F)CC2)cc1
InChIInChI=1S/C27H27ClF3N5O3/c1-17-6-11-23(39-2)22(16-17)33-25(37)32-18-7-9-19(10-8-18)35-12-14-36(15-13-35)26(38)34-24-20(27(29,30)31)4-3-5-21(24)28/h3-11,16H,12-15H2,1-2H3,(H,34,38)(H2,32,33,37)
InChIKeyRCLKSCVPKFPDBT-UHFFFAOYSA-N
MW561.99 g/mol
LogP6.67
Rot. Bonds5

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

N-[2-chloro-6-(trifluoromethyl)phenyl]-4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide (PubChem CID 91192403) has the molecular formula C27H27ClF3N5O3 and a molecular weight of 561.99 g/mol. Its IUPAC name is N-[2-chloro-6-(trifluoromethyl)phenyl]-4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[2-chloro-6-(trifluoromethyl)phenyl]-4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide
PubChem CID91192403
Molecular FormulaC27H27ClF3N5O3
Molecular Weight561.99 g/mol
Exact Mass561.18
IUPAC NameN-[2-chloro-6-(trifluoromethyl)phenyl]-4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide
SMILESCOc1ccc(C)cc1NC(=O)Nc1ccc(N2CCN(C(=O)Nc3c(Cl)cccc3C(F)(F)F)CC2)cc1
InChIInChI=1S/C27H27ClF3N5O3/c1-17-6-11-23(39-2)22(16-17)33-25(37)32-18-7-9-19(10-8-18)35-12-14-36(15-13-35)26(38)34-24-20(27(29,30)31)4-3-5-21(24)28/h3-11,16H,12-15H2,1-2H3,(H,34,38)(H2,32,33,37)
InChIKeyRCLKSCVPKFPDBT-UHFFFAOYSA-N
XLogP6.67
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.99
LogP ≤ 56.67
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

4-[3-[(5-chloro-2-methoxyphenyl)carbamoylamino]phenyl]-N-(2,6-dichlorophenyl)piperazine-1-carboxamide
CID 11541237
4-[4-[(5-chloro-2-methoxyphenyl)carbamoylamino]phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
CID 91077574
1-(2-methoxy-5-methylphenyl)-3-(4-piperazin-1-ylphenyl)urea
CID 69447816
1-(4-chloro-2-methoxy-5-methylphenyl)-3-(4-pyrrolidin-1-ylphenyl)urea
CID 108992500
N-(2-methoxy-5-methylphenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide
CID 2958014
1-(2-methoxy-5-methylphenyl)-3-(4-methylphenyl)urea
CID 16640797
4-(3-chloro-4-methoxyphenyl)-N-(2,4-dimethylphenyl)piperazine-1-carboxamide
CID 113111468
4-(2-methoxy-5-methylphenyl)-N-(4-methylphenyl)piperazine-1-carboxamide
CID 113111363
1-[6-[4-[2-(2-chlorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-3-pyridinyl]-3-(2-methoxy-5-methylphenyl)urea
CID 69449703
N-(3-chloro-4-methoxyphenyl)-4-(4-fluorophenyl)piperazine-1-carboxamide
CID 108989593
4-(4-carbamoylphenyl)-N-(2-chloro-6-methoxyphenyl)piperazine-1-carboxamide
CID 167764760
N-(2,6-dichlorophenyl)-4-[4-[3-(2,4-dimethylanilino)propanoylamino]phenyl]piperazine-1-carboxamide
CID 58258613

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-6-(trifluoromethyl)phenyl]-4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide?
The IUPAC name of N-[2-chloro-6-(trifluoromethyl)phenyl]-4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide (CID 91192403) is N-[2-chloro-6-(trifluoromethyl)phenyl]-4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide.
What is the SMILES notation for N-[2-chloro-6-(trifluoromethyl)phenyl]-4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide?
The canonical SMILES for N-[2-chloro-6-(trifluoromethyl)phenyl]-4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide is COc1ccc(C)cc1NC(=O)Nc1ccc(N2CCN(C(=O)Nc3c(Cl)cccc3C(F)(F)F)CC2)cc1.
What is the InChIKey of N-[2-chloro-6-(trifluoromethyl)phenyl]-4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide?
The InChIKey is RCLKSCVPKFPDBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClF3N5O3/c1-17-6-11-23(39-2)22(16-17)33-25(37)32-18-7-9-19(10-8-18)35-12-14-36(15-13-35)26(38)34-24-20(27(29,30)31)4-3-5-21(24)28/h3-11,16H,12-15H2,1-2H3,(H,34,38)(H2,32,33,37).
What are the key properties of N-[2-chloro-6-(trifluoromethyl)phenyl]-4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide?
N-[2-chloro-6-(trifluoromethyl)phenyl]-4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide has a molecular weight of 561.99 g/mol, XLogP of 6.67, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-6-(trifluoromethyl)phenyl]-4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 91192403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).