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

C30H34F3N5O5 — CID 90912131

IUPACN-[4-(2-hydroxyethoxy)-2-(trifluoromethyl)phenyl]-4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]-2-methylphenyl]piperazine-1-carboxamide
SMILESCOc1ccc(C)cc1NC(=O)Nc1ccc(N2CCN(C(=O)Nc3ccc(OCCO)cc3C(F)(F)F)CC2)c(C)c1
InChIInChI=1S/C30H34F3N5O5/c1-19-4-9-27(42-3)25(16-19)35-28(40)34-21-5-8-26(20(2)17-21)37-10-12-38(13-11-37)29(41)36-24-7-6-22(43-15-14-39)18-23(24)30(31,32)33/h4-9,16-18,39H,10-15H2,1-3H3,(H,36,41)(H2,34,35,40)
InChIKeyRNPIJONWFXBBBL-UHFFFAOYSA-N
MW601.63 g/mol
LogP5.70
Rot. Bonds8

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

N-[4-(2-hydroxyethoxy)-2-(trifluoromethyl)phenyl]-4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]-2-methylphenyl]piperazine-1-carboxamide (PubChem CID 90912131) has the molecular formula C30H34F3N5O5 and a molecular weight of 601.63 g/mol. Its IUPAC name is N-[4-(2-hydroxyethoxy)-2-(trifluoromethyl)phenyl]-4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]-2-methylphenyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[4-(2-hydroxyethoxy)-2-(trifluoromethyl)phenyl]-4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]-2-methylphenyl]piperazine-1-carboxamide
PubChem CID90912131
Molecular FormulaC30H34F3N5O5
Molecular Weight601.63 g/mol
Exact Mass601.25
IUPAC NameN-[4-(2-hydroxyethoxy)-2-(trifluoromethyl)phenyl]-4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]-2-methylphenyl]piperazine-1-carboxamide
SMILESCOc1ccc(C)cc1NC(=O)Nc1ccc(N2CCN(C(=O)Nc3ccc(OCCO)cc3C(F)(F)F)CC2)c(C)c1
InChIInChI=1S/C30H34F3N5O5/c1-19-4-9-27(42-3)25(16-19)35-28(40)34-21-5-8-26(20(2)17-21)37-10-12-38(13-11-37)29(41)36-24-7-6-22(43-15-14-39)18-23(24)30(31,32)33/h4-9,16-18,39H,10-15H2,1-3H3,(H,36,41)(H2,34,35,40)
InChIKeyRNPIJONWFXBBBL-UHFFFAOYSA-N
XLogP5.70
TPSA115.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.63
LogP ≤ 55.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-Amino-2,6-di(propan-2-yl)phenyl]-3-[[1-[2-(2-hydroxyethoxy)phenyl]-4-(3-methoxyphenyl)piperidin-4-yl]methyl]urea;dihydrochloride
CID 90664922
6-Methyl-N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine-4-carboxamide
CID 22521391
2,6-Dimethyl-N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine-4-carboxamide
CID 22521440
1-[3-[4-(2-Methoxyphenyl)piperazin-1-yl]propyl]-3-(2-phenyl-4-prop-2-ynoxyphenyl)urea
CID 172446392
1-[4-[2-(2-Methoxyethoxy)ethoxy]-2-phenylphenyl]-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]urea
CID 172458161
4-(2-ethoxyphenyl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 1297371
4-(2-methoxyphenyl)-N-(2-methyl-4-morpholin-4-ylphenyl)piperazine-1-carboxamide
CID 51115408
4-[2-chloro-4-[(2-fluorophenyl)carbamoylamino]phenyl]-N-[4-(2-hydroxyethoxy)-2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 11570676
4-[4-[(5-fluoro-2-methoxyphenyl)carbamoylamino]phenyl]-N-(4-methoxy-2-methylphenyl)piperazine-1-carboxamide
CID 11641956
4-{4-[3-(2-Methoxy-5-methyl-phenyl)-ureido]-phenyl}-piperazine-1-carboxylic acid (4-amino-2-trifluoromethyl-phenyl)-amide
CID 11649591
N-[4-(2-hydroxyethoxy)-2-(trifluoromethyl)phenyl]-4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide
CID 11685713
4-[4-[(2,3-dimethoxyphenyl)carbamoylamino]phenyl]-N-[4-(2-hydroxyethoxy)-2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 16214939

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-hydroxyethoxy)-2-(trifluoromethyl)phenyl]-4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]-2-methylphenyl]piperazine-1-carboxamide?
The IUPAC name of N-[4-(2-hydroxyethoxy)-2-(trifluoromethyl)phenyl]-4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]-2-methylphenyl]piperazine-1-carboxamide (CID 90912131) is N-[4-(2-hydroxyethoxy)-2-(trifluoromethyl)phenyl]-4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]-2-methylphenyl]piperazine-1-carboxamide.
What is the SMILES notation for N-[4-(2-hydroxyethoxy)-2-(trifluoromethyl)phenyl]-4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]-2-methylphenyl]piperazine-1-carboxamide?
The canonical SMILES for N-[4-(2-hydroxyethoxy)-2-(trifluoromethyl)phenyl]-4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]-2-methylphenyl]piperazine-1-carboxamide is COc1ccc(C)cc1NC(=O)Nc1ccc(N2CCN(C(=O)Nc3ccc(OCCO)cc3C(F)(F)F)CC2)c(C)c1.
What is the InChIKey of N-[4-(2-hydroxyethoxy)-2-(trifluoromethyl)phenyl]-4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]-2-methylphenyl]piperazine-1-carboxamide?
The InChIKey is RNPIJONWFXBBBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F3N5O5/c1-19-4-9-27(42-3)25(16-19)35-28(40)34-21-5-8-26(20(2)17-21)37-10-12-38(13-11-37)29(41)36-24-7-6-22(43-15-14-39)18-23(24)30(31,32)33/h4-9,16-18,39H,10-15H2,1-3H3,(H,36,41)(H2,34,35,40).
What are the key properties of N-[4-(2-hydroxyethoxy)-2-(trifluoromethyl)phenyl]-4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]-2-methylphenyl]piperazine-1-carboxamide?
N-[4-(2-hydroxyethoxy)-2-(trifluoromethyl)phenyl]-4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]-2-methylphenyl]piperazine-1-carboxamide has a molecular weight of 601.63 g/mol, XLogP of 5.70, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-hydroxyethoxy)-2-(trifluoromethyl)phenyl]-4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]-2-methylphenyl]piperazine-1-carboxamide is sourced from PubChem (CID 90912131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).