N-[[2-[[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]cyclopropyl]methyl]-3-chloro-2-fluorobenzamide

C25H30ClF4N5O — CID 91167749

IUPACN-[[2-[[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]cyclopropyl]methyl]-3-chloro-2-fluorobenzamide
SMILESCC(C)(C)c1nc(N2CCN(CC3CC3CNC(=O)c3cccc(Cl)c3F)CC2)cc(C(F)(F)F)n1
InChIInChI=1S/C25H30ClF4N5O/c1-24(2,3)23-32-19(25(28,29)30)12-20(33-23)35-9-7-34(8-10-35)14-16-11-15(16)13-31-22(36)17-5-4-6-18(26)21(17)27/h4-6,12,15-16H,7-11,13-14H2,1-3H3,(H,31,36)
InChIKeySRKQUJWNSWSNCY-UHFFFAOYSA-N
MW527.99 g/mol
LogP4.77
Rot. Bonds6

About N-[[2-[[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]cyclopropyl]methyl]-3-chloro-2-fluorobenzamide

N-[[2-[[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]cyclopropyl]methyl]-3-chloro-2-fluorobenzamide (PubChem CID 91167749) has the molecular formula C25H30ClF4N5O and a molecular weight of 527.99 g/mol. Its IUPAC name is N-[[2-[[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]cyclopropyl]methyl]-3-chloro-2-fluorobenzamide.

Molecular Properties

Compound NameN-[[2-[[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]cyclopropyl]methyl]-3-chloro-2-fluorobenzamide
PubChem CID91167749
Molecular FormulaC25H30ClF4N5O
Molecular Weight527.99 g/mol
Exact Mass527.21
IUPAC NameN-[[2-[[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]cyclopropyl]methyl]-3-chloro-2-fluorobenzamide
SMILESCC(C)(C)c1nc(N2CCN(CC3CC3CNC(=O)c3cccc(Cl)c3F)CC2)cc(C(F)(F)F)n1
InChIInChI=1S/C25H30ClF4N5O/c1-24(2,3)23-32-19(25(28,29)30)12-20(33-23)35-9-7-34(8-10-35)14-16-11-15(16)13-31-22(36)17-5-4-6-18(26)21(17)27/h4-6,12,15-16H,7-11,13-14H2,1-3H3,(H,31,36)
InChIKeySRKQUJWNSWSNCY-UHFFFAOYSA-N
XLogP4.77
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.99
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[2-[[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]cyclopropyl]methyl]-3-chloro-2-fluorobenzamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[2-[[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]cyclopropyl]methyl]-3-chloro-2-fluorobenzamide?
The IUPAC name of N-[[2-[[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]cyclopropyl]methyl]-3-chloro-2-fluorobenzamide (CID 91167749) is N-[[2-[[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]cyclopropyl]methyl]-3-chloro-2-fluorobenzamide.
What is the SMILES notation for N-[[2-[[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]cyclopropyl]methyl]-3-chloro-2-fluorobenzamide?
The canonical SMILES for N-[[2-[[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]cyclopropyl]methyl]-3-chloro-2-fluorobenzamide is CC(C)(C)c1nc(N2CCN(CC3CC3CNC(=O)c3cccc(Cl)c3F)CC2)cc(C(F)(F)F)n1.
What is the InChIKey of N-[[2-[[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]cyclopropyl]methyl]-3-chloro-2-fluorobenzamide?
The InChIKey is SRKQUJWNSWSNCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClF4N5O/c1-24(2,3)23-32-19(25(28,29)30)12-20(33-23)35-9-7-34(8-10-35)14-16-11-15(16)13-31-22(36)17-5-4-6-18(26)21(17)27/h4-6,12,15-16H,7-11,13-14H2,1-3H3,(H,31,36).
What are the key properties of N-[[2-[[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]cyclopropyl]methyl]-3-chloro-2-fluorobenzamide?
N-[[2-[[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]cyclopropyl]methyl]-3-chloro-2-fluorobenzamide has a molecular weight of 527.99 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]cyclopropyl]methyl]-3-chloro-2-fluorobenzamide is sourced from PubChem (CID 91167749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).