N-[5-(3,5-difluorophenyl)pyrimidin-2-yl]-4-(2-oxopyrrolidin-1-yl)cyclohexane-1-carboxamide

C21H22F2N4O2 — CID 66677782

IUPACN-[5-(3,5-difluorophenyl)pyrimidin-2-yl]-4-(2-oxopyrrolidin-1-yl)cyclohexane-1-carboxamide
SMILESO=C(Nc1ncc(-c2cc(F)cc(F)c2)cn1)C1CCC(N2CCCC2=O)CC1
InChIInChI=1S/C21H22F2N4O2/c22-16-8-14(9-17(23)10-16)15-11-24-21(25-12-15)26-20(29)13-3-5-18(6-4-13)27-7-1-2-19(27)28/h8-13,18H,1-7H2,(H,24,25,26,29)
InChIKeyHXYSMCBOTNAHBN-UHFFFAOYSA-N
MW400.43 g/mol
LogP3.54
Rot. Bonds4

About N-[5-(3,5-difluorophenyl)pyrimidin-2-yl]-4-(2-oxopyrrolidin-1-yl)cyclohexane-1-carboxamide

N-[5-(3,5-difluorophenyl)pyrimidin-2-yl]-4-(2-oxopyrrolidin-1-yl)cyclohexane-1-carboxamide (PubChem CID 66677782) has the molecular formula C21H22F2N4O2 and a molecular weight of 400.43 g/mol. Its IUPAC name is N-[5-(3,5-difluorophenyl)pyrimidin-2-yl]-4-(2-oxopyrrolidin-1-yl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[5-(3,5-difluorophenyl)pyrimidin-2-yl]-4-(2-oxopyrrolidin-1-yl)cyclohexane-1-carboxamide
PubChem CID66677782
Molecular FormulaC21H22F2N4O2
Molecular Weight400.43 g/mol
Exact Mass400.17
IUPAC NameN-[5-(3,5-difluorophenyl)pyrimidin-2-yl]-4-(2-oxopyrrolidin-1-yl)cyclohexane-1-carboxamide
SMILESO=C(Nc1ncc(-c2cc(F)cc(F)c2)cn1)C1CCC(N2CCCC2=O)CC1
InChIInChI=1S/C21H22F2N4O2/c22-16-8-14(9-17(23)10-16)15-11-24-21(25-12-15)26-20(29)13-3-5-18(6-4-13)27-7-1-2-19(27)28/h8-13,18H,1-7H2,(H,24,25,26,29)
InChIKeyHXYSMCBOTNAHBN-UHFFFAOYSA-N
XLogP3.54
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-(pyrimidin-5-yl)phenyl]butan-2-aminium; 2,2,2-trifluoroacetate
CID 91895816
N-(3,5-bis(trifluoromethyl)benzyl)-1-isopropyl-3-(4-(pyrimidin-5-yl)piperidin-1-yl)cyclopentanecarboxamide
CID 9850318
N-(((cis)-4-(4-(dimethylamino)-5-methylpyrimidin-2-ylamino)cyclohexyl)methyl)-3,4-difluorobenzamide
CID 45484995
N-((cis)-4-(4-(dimethylamino)-5-ethylpyrimidin-2-ylamino)cyclohexyl)-3,4-difluorobenzamide
CID 45485029
N-[5-(3,5-difluorophenyl)-2-pyridinyl]-4-(3-methyl-2-oxo-1,3-diazinan-1-yl)cyclohexane-1-carboxamide
CID 46912327
cis-4-(2-Oxo-pyrrolidin-1-yl)-cyclohexanecarboxylic acid [5-(3,5-difluoro-phenyl)-pyridin-2-yl]-amide
CID 46913408
cis-4-(3-Methyl-2-oxo-imidazolidin-1-yl)-cyclohexanecarboxylic acid [5-(3,5-difluoro-phenyl)-pridin-2-yl]-amide
CID 46913409
cis-4-(2-Oxo-pyrrolidin-1-yl)-cyclohexanecarboxylic acid [5-(3,5-difluoro-phenyl)-pyrazin-2-yl]-amide
CID 46913508
trans-4-(2-Oxo-oxazolidin-3-yl)-cyclohexanecarboxylic acid [5-(3,5-difluoro-phenyl)-pyridin-2-yl]-amide
CID 46913511
N-[5-(3,5-difluorophenyl)-2-pyridinyl]-4-(2-oxo-1,3-diazinan-1-yl)cyclohexane-1-carboxamide
CID 46913512
cis-4-(2-Oxo-imidazolidin-1-yl)-cyclohexanecarboxylic acid [5-(3,5-difluoro-phenyl)-pyridin-2-yl]-amide
CID 46913606
cis-4-(2-Oxo-piperidin-1-yl)-cyclohexanecarboxylic acid [5-(3,5-difluoro-phenyl)-pyridin-2-yl]-amide
CID 46913706

Frequently Asked Questions

What is the IUPAC name of N-[5-(3,5-difluorophenyl)pyrimidin-2-yl]-4-(2-oxopyrrolidin-1-yl)cyclohexane-1-carboxamide?
The IUPAC name of N-[5-(3,5-difluorophenyl)pyrimidin-2-yl]-4-(2-oxopyrrolidin-1-yl)cyclohexane-1-carboxamide (CID 66677782) is N-[5-(3,5-difluorophenyl)pyrimidin-2-yl]-4-(2-oxopyrrolidin-1-yl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-[5-(3,5-difluorophenyl)pyrimidin-2-yl]-4-(2-oxopyrrolidin-1-yl)cyclohexane-1-carboxamide?
The canonical SMILES for N-[5-(3,5-difluorophenyl)pyrimidin-2-yl]-4-(2-oxopyrrolidin-1-yl)cyclohexane-1-carboxamide is O=C(Nc1ncc(-c2cc(F)cc(F)c2)cn1)C1CCC(N2CCCC2=O)CC1.
What is the InChIKey of N-[5-(3,5-difluorophenyl)pyrimidin-2-yl]-4-(2-oxopyrrolidin-1-yl)cyclohexane-1-carboxamide?
The InChIKey is HXYSMCBOTNAHBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N4O2/c22-16-8-14(9-17(23)10-16)15-11-24-21(25-12-15)26-20(29)13-3-5-18(6-4-13)27-7-1-2-19(27)28/h8-13,18H,1-7H2,(H,24,25,26,29).
What are the key properties of N-[5-(3,5-difluorophenyl)pyrimidin-2-yl]-4-(2-oxopyrrolidin-1-yl)cyclohexane-1-carboxamide?
N-[5-(3,5-difluorophenyl)pyrimidin-2-yl]-4-(2-oxopyrrolidin-1-yl)cyclohexane-1-carboxamide has a molecular weight of 400.43 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3,5-difluorophenyl)pyrimidin-2-yl]-4-(2-oxopyrrolidin-1-yl)cyclohexane-1-carboxamide is sourced from PubChem (CID 66677782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).