N-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]-1-(4-methoxypyrimidin-2-yl)piperidine-4-carboxamide

C21H28FN5O2 — CID 78892169

IUPACN-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]-1-(4-methoxypyrimidin-2-yl)piperidine-4-carboxamide
SMILESCOc1ccnc(N2CCC(C(=O)Nc3ccc(N(C)C(C)C)c(F)c3)CC2)n1
InChIInChI=1S/C21H28FN5O2/c1-14(2)26(3)18-6-5-16(13-17(18)22)24-20(28)15-8-11-27(12-9-15)21-23-10-7-19(25-21)29-4/h5-7,10,13-15H,8-9,11-12H2,1-4H3,(H,24,28)
InChIKeyNRHNSFBFNJUEIV-UHFFFAOYSA-N
MW401.49 g/mol
LogP3.32
Rot. Bonds6

About N-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]-1-(4-methoxypyrimidin-2-yl)piperidine-4-carboxamide

N-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]-1-(4-methoxypyrimidin-2-yl)piperidine-4-carboxamide (PubChem CID 78892169) has the molecular formula C21H28FN5O2 and a molecular weight of 401.49 g/mol. Its IUPAC name is N-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]-1-(4-methoxypyrimidin-2-yl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]-1-(4-methoxypyrimidin-2-yl)piperidine-4-carboxamide
PubChem CID78892169
Molecular FormulaC21H28FN5O2
Molecular Weight401.49 g/mol
Exact Mass401.22
IUPAC NameN-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]-1-(4-methoxypyrimidin-2-yl)piperidine-4-carboxamide
SMILESCOc1ccnc(N2CCC(C(=O)Nc3ccc(N(C)C(C)C)c(F)c3)CC2)n1
InChIInChI=1S/C21H28FN5O2/c1-14(2)26(3)18-6-5-16(13-17(18)22)24-20(28)15-8-11-27(12-9-15)21-23-10-7-19(25-21)29-4/h5-7,10,13-15H,8-9,11-12H2,1-4H3,(H,24,28)
InChIKeyNRHNSFBFNJUEIV-UHFFFAOYSA-N
XLogP3.32
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-methoxypyrimidin-2-yl)-N-[2-(methylamino)propyl]piperidine-4-carboxamide
CID 120830016
1-(4-methoxypyrimidin-2-yl)-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]piperidine-4-carboxamide
CID 78901703
1-(4-methoxypyrimidin-2-yl)-N,N-dimethylpiperidine-4-carboxamide
CID 31968556
1-(4-methoxypyrimidin-2-yl)-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]piperidine-4-carboxamide
CID 87032452
N-(2-acetamidoethyl)-1-(4-methoxypyrimidin-2-yl)piperidine-4-carboxamide
CID 31895955
N-(4-methoxyphenyl)-1-pyrimidin-2-ylpiperidine-4-carboxamide
CID 3223122
N-[[4-fluoro-1-(4-methoxypyrimidin-2-yl)piperidin-4-yl]methyl]cyclopropanecarboxamide
CID 165432135
4-methoxy-2-(4-propan-2-ylpiperidin-1-yl)pyrimidine
CID 166900843
N-[2-(1H-imidazol-2-yl)ethyl]-1-(4-methoxypyrimidin-2-yl)piperidine-4-carboxamide
CID 126774946
4-(4-methoxypyrimidin-2-yl)-N-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)piperazine-1-carboxamide
CID 118794972
1-(4-methoxypyrimidin-2-yl)-N-(1-phenylbenzimidazol-2-yl)piperidine-4-carboxamide
CID 78892321
1-(4-fluorophenyl)-3-[(3S)-1-(4-methoxypyrimidin-2-yl)pyrrolidin-3-yl]urea
CID 94818794

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]-1-(4-methoxypyrimidin-2-yl)piperidine-4-carboxamide?
The IUPAC name of N-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]-1-(4-methoxypyrimidin-2-yl)piperidine-4-carboxamide (CID 78892169) is N-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]-1-(4-methoxypyrimidin-2-yl)piperidine-4-carboxamide.
What is the SMILES notation for N-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]-1-(4-methoxypyrimidin-2-yl)piperidine-4-carboxamide?
The canonical SMILES for N-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]-1-(4-methoxypyrimidin-2-yl)piperidine-4-carboxamide is COc1ccnc(N2CCC(C(=O)Nc3ccc(N(C)C(C)C)c(F)c3)CC2)n1.
What is the InChIKey of N-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]-1-(4-methoxypyrimidin-2-yl)piperidine-4-carboxamide?
The InChIKey is NRHNSFBFNJUEIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN5O2/c1-14(2)26(3)18-6-5-16(13-17(18)22)24-20(28)15-8-11-27(12-9-15)21-23-10-7-19(25-21)29-4/h5-7,10,13-15H,8-9,11-12H2,1-4H3,(H,24,28).
What are the key properties of N-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]-1-(4-methoxypyrimidin-2-yl)piperidine-4-carboxamide?
N-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]-1-(4-methoxypyrimidin-2-yl)piperidine-4-carboxamide has a molecular weight of 401.49 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]-1-(4-methoxypyrimidin-2-yl)piperidine-4-carboxamide is sourced from PubChem (CID 78892169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).