N-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]-N-[(2-fluorophenyl)methyl]cyclopropanecarboxamide;dihydrochloride

C29H40Cl2FN5O2 — CID 68948791

IUPACN-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]-N-[(2-fluorophenyl)methyl]cyclopropanecarboxamide;dihydrochloride
SMILESCc1ncnc(C)c1C(=O)N1CCC(C)(N2CCC(N(Cc3ccccc3F)C(=O)C3CC3)CC2)CC1.Cl.Cl
InChIInChI=1S/C29H38FN5O2.2ClH/c1-20-26(21(2)32-19-31-20)28(37)33-16-12-29(3,13-17-33)34-14-10-24(11-15-34)35(27(36)22-8-9-22)18-23-6-4-5-7-25(23)30;;/h4-7,19,22,24H,8-18H2,1-3H3;2*1H
InChIKeyDJPDUVAPBCRHMR-UHFFFAOYSA-N
MW580.58 g/mol
LogP4.97
Rot. Bonds6

About N-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]-N-[(2-fluorophenyl)methyl]cyclopropanecarboxamide;dihydrochloride

N-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]-N-[(2-fluorophenyl)methyl]cyclopropanecarboxamide;dihydrochloride (PubChem CID 68948791) has the molecular formula C29H40Cl2FN5O2 and a molecular weight of 580.58 g/mol. Its IUPAC name is N-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]-N-[(2-fluorophenyl)methyl]cyclopropanecarboxamide;dihydrochloride.

Molecular Properties

Compound NameN-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]-N-[(2-fluorophenyl)methyl]cyclopropanecarboxamide;dihydrochloride
PubChem CID68948791
Molecular FormulaC29H40Cl2FN5O2
Molecular Weight580.58 g/mol
Exact Mass579.25
IUPAC NameN-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]-N-[(2-fluorophenyl)methyl]cyclopropanecarboxamide;dihydrochloride
SMILESCc1ncnc(C)c1C(=O)N1CCC(C)(N2CCC(N(Cc3ccccc3F)C(=O)C3CC3)CC2)CC1.Cl.Cl
InChIInChI=1S/C29H38FN5O2.2ClH/c1-20-26(21(2)32-19-31-20)28(37)33-16-12-29(3,13-17-33)34-14-10-24(11-15-34)35(27(36)22-8-9-22)18-23-6-4-5-7-25(23)30;;/h4-7,19,22,24H,8-18H2,1-3H3;2*1H
InChIKeyDJPDUVAPBCRHMR-UHFFFAOYSA-N
XLogP4.97
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.58
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]-N-[(2-fluorophenyl)methyl]cyclopropanecarboxamide;dihydrochloride with MolForge

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Related Compounds

[4-[4-(N-benzyl-4-methylanilino)piperidin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone
CID 59732269
1-N,4-N-dicyclopropyl-1-N,4-N-bis[(2-fluorophenyl)methyl]cyclohexane-1,4-dicarboxamide
CID 134013706
N-benzyl-N-[1-[1-(2,4-dimethylpyridine-3-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]propanamide;dihydrochloride
CID 68952504
2-[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]acetonitrile
CID 11398550
(4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]piperidin-1-yl]methanone
CID 10311881
N-[1-[1-(2,4-dimethylpyridine-3-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]-N-[(3-fluorophenyl)methyl]oxolane-3-carboxamide
CID 11570119
N-benzyl-N-[3-[1-(4,6-dimethylpyrimidine-5-carbonyl)piperidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]cyclopropanecarboxamide
CID 11547863
(2S)-2-[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]-2-hydroxy-1-morpholin-4-ylethanone
CID 11422320
N-[2-[[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]methylsulfamoyl]ethyl]benzamide
CID 11445570
(4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3R)-3-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]piperidin-1-yl]methanone
CID 143284348
(4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methylpiperazin-1-yl]piperidin-1-yl]methanone
CID 11587992
(4,6-dimethylpyrimidin-5-yl)-[4-[4-[2-(3-fluorophenyl)-1-[4-(trifluoromethoxy)phenyl]ethyl]piperidin-1-yl]-4-methylpiperidin-1-yl]methanone
CID 59034580

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]-N-[(2-fluorophenyl)methyl]cyclopropanecarboxamide;dihydrochloride?
The IUPAC name of N-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]-N-[(2-fluorophenyl)methyl]cyclopropanecarboxamide;dihydrochloride (CID 68948791) is N-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]-N-[(2-fluorophenyl)methyl]cyclopropanecarboxamide;dihydrochloride.
What is the SMILES notation for N-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]-N-[(2-fluorophenyl)methyl]cyclopropanecarboxamide;dihydrochloride?
The canonical SMILES for N-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]-N-[(2-fluorophenyl)methyl]cyclopropanecarboxamide;dihydrochloride is Cc1ncnc(C)c1C(=O)N1CCC(C)(N2CCC(N(Cc3ccccc3F)C(=O)C3CC3)CC2)CC1.Cl.Cl.
What is the InChIKey of N-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]-N-[(2-fluorophenyl)methyl]cyclopropanecarboxamide;dihydrochloride?
The InChIKey is DJPDUVAPBCRHMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38FN5O2.2ClH/c1-20-26(21(2)32-19-31-20)28(37)33-16-12-29(3,13-17-33)34-14-10-24(11-15-34)35(27(36)22-8-9-22)18-23-6-4-5-7-25(23)30;;/h4-7,19,22,24H,8-18H2,1-3H3;2*1H.
What are the key properties of N-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]-N-[(2-fluorophenyl)methyl]cyclopropanecarboxamide;dihydrochloride?
N-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]-N-[(2-fluorophenyl)methyl]cyclopropanecarboxamide;dihydrochloride has a molecular weight of 580.58 g/mol, XLogP of 4.97, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]-N-[(2-fluorophenyl)methyl]cyclopropanecarboxamide;dihydrochloride is sourced from PubChem (CID 68948791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).