4-[5-[[2-chloro-6-(trifluoromethyl)phenyl]methoxy]pyrimidin-2-yl]piperazine-1-carboxamide

C17H17ClF3N5O2 — CID 170608664

IUPAC4-[5-[[2-chloro-6-(trifluoromethyl)phenyl]methoxy]pyrimidin-2-yl]piperazine-1-carboxamide
SMILESNC(=O)N1CCN(c2ncc(OCc3c(Cl)cccc3C(F)(F)F)cn2)CC1
InChIInChI=1S/C17H17ClF3N5O2/c18-14-3-1-2-13(17(19,20)21)12(14)10-28-11-8-23-16(24-9-11)26-6-4-25(5-7-26)15(22)27/h1-3,8-9H,4-7,10H2,(H2,22,27)
InChIKeyYJEAKOKIMCWNAT-UHFFFAOYSA-N
MW415.80 g/mol
LogP2.93
Rot. Bonds4

About 4-[5-[[2-chloro-6-(trifluoromethyl)phenyl]methoxy]pyrimidin-2-yl]piperazine-1-carboxamide

4-[5-[[2-chloro-6-(trifluoromethyl)phenyl]methoxy]pyrimidin-2-yl]piperazine-1-carboxamide (PubChem CID 170608664) has the molecular formula C17H17ClF3N5O2 and a molecular weight of 415.80 g/mol. Its IUPAC name is 4-[5-[[2-chloro-6-(trifluoromethyl)phenyl]methoxy]pyrimidin-2-yl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[5-[[2-chloro-6-(trifluoromethyl)phenyl]methoxy]pyrimidin-2-yl]piperazine-1-carboxamide
PubChem CID170608664
Molecular FormulaC17H17ClF3N5O2
Molecular Weight415.80 g/mol
Exact Mass415.10
IUPAC Name4-[5-[[2-chloro-6-(trifluoromethyl)phenyl]methoxy]pyrimidin-2-yl]piperazine-1-carboxamide
SMILESNC(=O)N1CCN(c2ncc(OCc3c(Cl)cccc3C(F)(F)F)cn2)CC1
InChIInChI=1S/C17H17ClF3N5O2/c18-14-3-1-2-13(17(19,20)21)12(14)10-28-11-8-23-16(24-9-11)26-6-4-25(5-7-26)15(22)27/h1-3,8-9H,4-7,10H2,(H2,22,27)
InChIKeyYJEAKOKIMCWNAT-UHFFFAOYSA-N
XLogP2.93
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.80
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[5-[[2-chloro-6-(trifluoromethyl)phenyl]methoxy]pyrimidin-2-yl]piperazine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[1-[5-[[2-chloro-6-(trifluoromethyl)phenyl]methoxy]pyrimidin-2-yl]-3-(hydroxymethyl)pyrrolidin-3-yl]carbamate
CID 176654749
4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide
CID 129105303
3-[5-[[2-chloro-6-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]-1,3-oxazolidin-2-one
CID 170609039
(4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[5-[[2-chloro-6-(trifluoromethyl)phenyl]methoxy]pyrimidin-2-yl]imidazolidin-2-one
CID 175982314
1-[5-[(2-tert-butyl-6-chlorophenyl)methoxy]pyrimidin-2-yl]pyrazole-3-carboxamide
CID 176828923
5-[[2-chloro-6-(trifluoromethyl)phenyl]methoxy]-2-(4-pyridin-2-yltriazol-2-yl)pyrimidine
CID 170608563
1-[5-[(2,6-dichlorophenyl)methoxy]pyrimidin-2-yl]-1,4-diazepane
CID 175982328
(2S)-4-[5-[(2,6-dichlorophenyl)methoxy]pyrimidin-2-yl]-2-(trifluoromethyl)morpholine
CID 174289380
5-[(2,6-dichlorophenyl)methoxy]pyridine-2-carboxylic acid
CID 79793988
4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
CID 1486166
[1-[5-[(2-tert-butyl-6-chlorophenyl)methoxy]pyrimidin-2-yl]pyrazol-3-yl]methanol
CID 176829001
N-[tert-butyl(dimethyl)-λ4-sulfanyl]-1-[1-[5-[[2-chloro-6-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]-1,2,4-triazol-3-yl]methanamine
CID 176828845

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[2-chloro-6-(trifluoromethyl)phenyl]methoxy]pyrimidin-2-yl]piperazine-1-carboxamide?
The IUPAC name of 4-[5-[[2-chloro-6-(trifluoromethyl)phenyl]methoxy]pyrimidin-2-yl]piperazine-1-carboxamide (CID 170608664) is 4-[5-[[2-chloro-6-(trifluoromethyl)phenyl]methoxy]pyrimidin-2-yl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[5-[[2-chloro-6-(trifluoromethyl)phenyl]methoxy]pyrimidin-2-yl]piperazine-1-carboxamide?
The canonical SMILES for 4-[5-[[2-chloro-6-(trifluoromethyl)phenyl]methoxy]pyrimidin-2-yl]piperazine-1-carboxamide is NC(=O)N1CCN(c2ncc(OCc3c(Cl)cccc3C(F)(F)F)cn2)CC1.
What is the InChIKey of 4-[5-[[2-chloro-6-(trifluoromethyl)phenyl]methoxy]pyrimidin-2-yl]piperazine-1-carboxamide?
The InChIKey is YJEAKOKIMCWNAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF3N5O2/c18-14-3-1-2-13(17(19,20)21)12(14)10-28-11-8-23-16(24-9-11)26-6-4-25(5-7-26)15(22)27/h1-3,8-9H,4-7,10H2,(H2,22,27).
What are the key properties of 4-[5-[[2-chloro-6-(trifluoromethyl)phenyl]methoxy]pyrimidin-2-yl]piperazine-1-carboxamide?
4-[5-[[2-chloro-6-(trifluoromethyl)phenyl]methoxy]pyrimidin-2-yl]piperazine-1-carboxamide has a molecular weight of 415.80 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[2-chloro-6-(trifluoromethyl)phenyl]methoxy]pyrimidin-2-yl]piperazine-1-carboxamide is sourced from PubChem (CID 170608664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).