N-(3-chloro-4-fluorophenyl)-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide

C22H20ClFN4O — CID 90519239

IUPACN-(3-chloro-4-fluorophenyl)-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide
SMILESO=C(Nc1ccc(F)c(Cl)c1)C1CCCN(c2cc(-c3ccccc3)ncn2)C1
InChIInChI=1S/C22H20ClFN4O/c23-18-11-17(8-9-19(18)24)27-22(29)16-7-4-10-28(13-16)21-12-20(25-14-26-21)15-5-2-1-3-6-15/h1-3,5-6,8-9,11-12,14,16H,4,7,10,13H2,(H,27,29)
InChIKeyIYNSURMQIDBUPU-UHFFFAOYSA-N
MW410.88 g/mol
LogP4.79
Rot. Bonds4

About N-(3-chloro-4-fluorophenyl)-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide

N-(3-chloro-4-fluorophenyl)-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide (PubChem CID 90519239) has the molecular formula C22H20ClFN4O and a molecular weight of 410.88 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide
PubChem CID90519239
Molecular FormulaC22H20ClFN4O
Molecular Weight410.88 g/mol
Exact Mass410.13
IUPAC NameN-(3-chloro-4-fluorophenyl)-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide
SMILESO=C(Nc1ccc(F)c(Cl)c1)C1CCCN(c2cc(-c3ccccc3)ncn2)C1
InChIInChI=1S/C22H20ClFN4O/c23-18-11-17(8-9-19(18)24)27-22(29)16-7-4-10-28(13-16)21-12-20(25-14-26-21)15-5-2-1-3-6-15/h1-3,5-6,8-9,11-12,14,16H,4,7,10,13H2,(H,27,29)
InChIKeyIYNSURMQIDBUPU-UHFFFAOYSA-N
XLogP4.79
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.88
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide
CID 90519241
(3S)-N-(3-chloro-4-fluorophenyl)-1-(6-phenylpyridazin-3-yl)piperidine-3-carboxamide
CID 30351026
N-(2,5-dichlorophenyl)-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide
CID 90519275
N-(2,4-dichlorophenyl)-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide
CID 90519285
N-(4-chloro-3-nitrophenyl)-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide
CID 90519386
N-(4-bromophenyl)-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide
CID 90519264
1-(6-phenylpyrimidin-4-yl)-N-(4-propan-2-ylphenyl)piperidine-3-carboxamide
CID 90519234
(3S)-N-(3-chloro-4-fluorophenyl)-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide
CID 95085896
N-(5-chloro-2-methoxyphenyl)-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide
CID 90519286
N-(4-anilinophenyl)-1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 90519895
N-(4-fluorophenyl)-1-(6-phenylpyrimidin-4-yl)azetidine-3-carboxamide
CID 121168086
N-[2-[[4-(cyclopropanecarbonylamino)benzoyl]amino]ethyl]-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide
CID 90519401

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide (CID 90519239) is N-(3-chloro-4-fluorophenyl)-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide is O=C(Nc1ccc(F)c(Cl)c1)C1CCCN(c2cc(-c3ccccc3)ncn2)C1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide?
The InChIKey is IYNSURMQIDBUPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN4O/c23-18-11-17(8-9-19(18)24)27-22(29)16-7-4-10-28(13-16)21-12-20(25-14-26-21)15-5-2-1-3-6-15/h1-3,5-6,8-9,11-12,14,16H,4,7,10,13H2,(H,27,29).
What are the key properties of N-(3-chloro-4-fluorophenyl)-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide?
N-(3-chloro-4-fluorophenyl)-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide has a molecular weight of 410.88 g/mol, XLogP of 4.79, 4 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)-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide is sourced from PubChem (CID 90519239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).