N-(3-chloro-4-fluorophenyl)-4-[6-(3-fluorophenyl)pyrimidin-4-yl]piperazine-1-carboxamide

C21H18ClF2N5O — CID 53104042

IUPACN-(3-chloro-4-fluorophenyl)-4-[6-(3-fluorophenyl)pyrimidin-4-yl]piperazine-1-carboxamide
SMILESO=C(Nc1ccc(F)c(Cl)c1)N1CCN(c2cc(-c3cccc(F)c3)ncn2)CC1
InChIInChI=1S/C21H18ClF2N5O/c22-17-11-16(4-5-18(17)24)27-21(30)29-8-6-28(7-9-29)20-12-19(25-13-26-20)14-2-1-3-15(23)10-14/h1-5,10-13H,6-9H2,(H,27,30)
InChIKeyMXUYLYMXBMNGER-UHFFFAOYSA-N
MW429.86 g/mol
LogP4.43
Rot. Bonds3

About N-(3-chloro-4-fluorophenyl)-4-[6-(3-fluorophenyl)pyrimidin-4-yl]piperazine-1-carboxamide

N-(3-chloro-4-fluorophenyl)-4-[6-(3-fluorophenyl)pyrimidin-4-yl]piperazine-1-carboxamide (PubChem CID 53104042) has the molecular formula C21H18ClF2N5O and a molecular weight of 429.86 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-4-[6-(3-fluorophenyl)pyrimidin-4-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-4-[6-(3-fluorophenyl)pyrimidin-4-yl]piperazine-1-carboxamide
PubChem CID53104042
Molecular FormulaC21H18ClF2N5O
Molecular Weight429.86 g/mol
Exact Mass429.12
IUPAC NameN-(3-chloro-4-fluorophenyl)-4-[6-(3-fluorophenyl)pyrimidin-4-yl]piperazine-1-carboxamide
SMILESO=C(Nc1ccc(F)c(Cl)c1)N1CCN(c2cc(-c3cccc(F)c3)ncn2)CC1
InChIInChI=1S/C21H18ClF2N5O/c22-17-11-16(4-5-18(17)24)27-21(30)29-8-6-28(7-9-29)20-12-19(25-13-26-20)14-2-1-3-15(23)10-14/h1-5,10-13H,6-9H2,(H,27,30)
InChIKeyMXUYLYMXBMNGER-UHFFFAOYSA-N
XLogP4.43
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.86
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-chloro-4-fluorophenyl)-4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 122341881
N-(3-chloro-4-fluorophenyl)-4-(3-chlorophenyl)piperazine-1-carboxamide
CID 108990187
N-(4-ethylphenyl)-4-(6-phenylpyrimidin-4-yl)piperazine-1-carboxamide
CID 53104085
N-(3-chloro-4-fluorophenyl)-4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]piperazine-1-carboxamide
CID 155798093
N-(3-chloro-4-fluorophenyl)-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide
CID 90519239
N-(3-fluorophenyl)-3-(6-piperidin-1-ylpyrimidin-4-yl)benzamide
CID 53099047
1-[4-[6-(3-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one
CID 50841058
N-(3-chloro-4-fluorophenyl)-4-(5-methyl-1,2-oxazol-3-yl)piperazine-1-carboxamide
CID 113113365
N-(3-chloro-4-methylphenyl)-4-(6-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 56921239
N-(3-fluoro-4-methylphenyl)-4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide
CID 56922523
N-(3-chloro-4-fluorophenyl)piperidine-1-carboxamide
CID 108987923
N-(4-fluorophenyl)-4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 122341861

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-4-[6-(3-fluorophenyl)pyrimidin-4-yl]piperazine-1-carboxamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-4-[6-(3-fluorophenyl)pyrimidin-4-yl]piperazine-1-carboxamide (CID 53104042) is N-(3-chloro-4-fluorophenyl)-4-[6-(3-fluorophenyl)pyrimidin-4-yl]piperazine-1-carboxamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-4-[6-(3-fluorophenyl)pyrimidin-4-yl]piperazine-1-carboxamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-4-[6-(3-fluorophenyl)pyrimidin-4-yl]piperazine-1-carboxamide is O=C(Nc1ccc(F)c(Cl)c1)N1CCN(c2cc(-c3cccc(F)c3)ncn2)CC1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-4-[6-(3-fluorophenyl)pyrimidin-4-yl]piperazine-1-carboxamide?
The InChIKey is MXUYLYMXBMNGER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF2N5O/c22-17-11-16(4-5-18(17)24)27-21(30)29-8-6-28(7-9-29)20-12-19(25-13-26-20)14-2-1-3-15(23)10-14/h1-5,10-13H,6-9H2,(H,27,30).
What are the key properties of N-(3-chloro-4-fluorophenyl)-4-[6-(3-fluorophenyl)pyrimidin-4-yl]piperazine-1-carboxamide?
N-(3-chloro-4-fluorophenyl)-4-[6-(3-fluorophenyl)pyrimidin-4-yl]piperazine-1-carboxamide has a molecular weight of 429.86 g/mol, XLogP of 4.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-4-[6-(3-fluorophenyl)pyrimidin-4-yl]piperazine-1-carboxamide is sourced from PubChem (CID 53104042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).