N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide

C20H22ClF3N6O — CID 56919783

IUPACN-[4-chloro-3-(trifluoromethyl)phenyl]-4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)N1CCN(c2cc(N3CCCC3)ncn2)CC1
InChIInChI=1S/C20H22ClF3N6O/c21-16-4-3-14(11-15(16)20(22,23)24)27-19(31)30-9-7-29(8-10-30)18-12-17(25-13-26-18)28-5-1-2-6-28/h3-4,11-13H,1-2,5-10H2,(H,27,31)
InChIKeyVSLVJMBKQUHNCQ-UHFFFAOYSA-N
MW454.88 g/mol
LogP4.10
Rot. Bonds3

About N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide

N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide (PubChem CID 56919783) has the molecular formula C20H22ClF3N6O and a molecular weight of 454.88 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-3-(trifluoromethyl)phenyl]-4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
PubChem CID56919783
Molecular FormulaC20H22ClF3N6O
Molecular Weight454.88 g/mol
Exact Mass454.15
IUPAC NameN-[4-chloro-3-(trifluoromethyl)phenyl]-4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)N1CCN(c2cc(N3CCCC3)ncn2)CC1
InChIInChI=1S/C20H22ClF3N6O/c21-16-4-3-14(11-15(16)20(22,23)24)27-19(31)30-9-7-29(8-10-30)18-12-17(25-13-26-18)28-5-1-2-6-28/h3-4,11-13H,1-2,5-10H2,(H,27,31)
InChIKeyVSLVJMBKQUHNCQ-UHFFFAOYSA-N
XLogP4.10
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.88
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazine-1-carboxamide
CID 122334296
N-(3-chloro-4-methylphenyl)-4-(6-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 56921239
N-[3,5-bis(trifluoromethyl)phenyl]-4-(6-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 122343039
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(6-morpholin-4-ylpyridazin-4-yl)piperazine-1-carboxamide
CID 91969033
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazine-1-carboxamide
CID 122348611
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-piperidin-1-ylpyridine-4-carboxamide
CID 109166248
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[6-(ethylamino)pyridazin-3-yl]piperazine-1-carboxamide
CID 122350668
N-[4-chloro-3-(trifluoromethyl)phenyl]-6-piperidin-1-ylpyridazine-3-carboxamide
CID 109112603
N-(3-chloro-4-fluorophenyl)-4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 122341881
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)urea
CID 71790110
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]urea
CID 122327846
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(4-methylpiperazin-1-yl)pyridine-4-carboxamide
CID 109168617

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide?
The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide (CID 56919783) is N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide.
What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide?
The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide is O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)N1CCN(c2cc(N3CCCC3)ncn2)CC1.
What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide?
The InChIKey is VSLVJMBKQUHNCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClF3N6O/c21-16-4-3-14(11-15(16)20(22,23)24)27-19(31)30-9-7-29(8-10-30)18-12-17(25-13-26-18)28-5-1-2-6-28/h3-4,11-13H,1-2,5-10H2,(H,27,31).
What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide?
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide has a molecular weight of 454.88 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide is sourced from PubChem (CID 56919783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).