N-[(3,4-dichlorophenyl)methyl]-4-[1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl]-2-phenylpyrimidine-5-carboxamide

C31H26Cl2F2N4O2 — CID 118377966

IUPACN-[(3,4-dichlorophenyl)methyl]-4-[1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl]-2-phenylpyrimidine-5-carboxamide
SMILESO=C(NCc1ccc(Cl)c(Cl)c1)c1cnc(-c2ccccc2)nc1C1CCN(C(=O)Cc2c(F)cccc2F)CC1
InChIInChI=1S/C31H26Cl2F2N4O2/c32-24-10-9-19(15-25(24)33)17-37-31(41)23-18-36-30(21-5-2-1-3-6-21)38-29(23)20-11-13-39(14-12-20)28(40)16-22-26(34)7-4-8-27(22)35/h1-10,15,18,20H,11-14,16-17H2,(H,37,41)
InChIKeyBMACHKWNFZFKGQ-UHFFFAOYSA-N
MW595.48 g/mol
LogP6.61
Rot. Bonds7

About N-[(3,4-dichlorophenyl)methyl]-4-[1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl]-2-phenylpyrimidine-5-carboxamide

N-[(3,4-dichlorophenyl)methyl]-4-[1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl]-2-phenylpyrimidine-5-carboxamide (PubChem CID 118377966) has the molecular formula C31H26Cl2F2N4O2 and a molecular weight of 595.48 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-4-[1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl]-2-phenylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)methyl]-4-[1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl]-2-phenylpyrimidine-5-carboxamide
PubChem CID118377966
Molecular FormulaC31H26Cl2F2N4O2
Molecular Weight595.48 g/mol
Exact Mass594.14
IUPAC NameN-[(3,4-dichlorophenyl)methyl]-4-[1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl]-2-phenylpyrimidine-5-carboxamide
SMILESO=C(NCc1ccc(Cl)c(Cl)c1)c1cnc(-c2ccccc2)nc1C1CCN(C(=O)Cc2c(F)cccc2F)CC1
InChIInChI=1S/C31H26Cl2F2N4O2/c32-24-10-9-19(15-25(24)33)17-37-31(41)23-18-36-30(21-5-2-1-3-6-21)38-29(23)20-11-13-39(14-12-20)28(40)16-22-26(34)7-4-8-27(22)35/h1-10,15,18,20H,11-14,16-17H2,(H,37,41)
InChIKeyBMACHKWNFZFKGQ-UHFFFAOYSA-N
XLogP6.61
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.48
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3,4-dichlorophenyl)methyl]-4-[1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl]-2-methoxypyrimidine-5-carboxamide
CID 90100474
N-[(3-chlorophenyl)methyl]-2-cyclopropyl-4-[1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl]pyrimidine-5-carboxamide
CID 118378425
N-[(2-chloro-6-methoxy-4-pyridinyl)methyl]-4-[1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl]-2-methylpyrimidine-5-carboxamide
CID 118378402
4-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-N-[(3,5-dimethylphenyl)methyl]-2-methylpyrimidine-5-carboxamide
CID 118378424
4-[1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl]-N-(3,5-dimethylphenoxy)-2-methylpyrimidine-5-carboxamide
CID 118378358
methyl 2-(3-chlorophenyl)-2-[[4-[1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl]-2-methylpyrimidine-5-carbonyl]amino]acetate
CID 90101218
N-[(4-fluorophenyl)methyl]-6-methyl-2-[1-(2-phenylacetyl)piperidin-4-yl]pyridine-3-carboxamide
CID 42868042
4-[1-[2-(2,4-difluorophenyl)acetyl]piperidin-4-yl]-N-[(3,5-dimethylphenyl)methyl]-2-methylpyrimidine-5-carboxamide
CID 118378166
N-[(3,5-dimethylphenyl)methyl]-2-methyl-4-[1-(2-pyridin-2-ylacetyl)piperidin-4-yl]pyrimidine-5-carboxamide
CID 118377950
2-(2-chloro-6-fluorophenyl)-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 56537530
2-(2-chloro-6-fluorophenyl)-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]ethanone
CID 78785496
N-[(3,5-dimethylphenyl)methyl]-2-methyl-4-[1-(1-phenylcyclopropanecarbonyl)piperidin-4-yl]pyrimidine-5-carboxamide
CID 118378423

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)methyl]-4-[1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl]-2-phenylpyrimidine-5-carboxamide?
The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-4-[1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl]-2-phenylpyrimidine-5-carboxamide (CID 118377966) is N-[(3,4-dichlorophenyl)methyl]-4-[1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl]-2-phenylpyrimidine-5-carboxamide.
What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]-4-[1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl]-2-phenylpyrimidine-5-carboxamide?
The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-4-[1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl]-2-phenylpyrimidine-5-carboxamide is O=C(NCc1ccc(Cl)c(Cl)c1)c1cnc(-c2ccccc2)nc1C1CCN(C(=O)Cc2c(F)cccc2F)CC1.
What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-4-[1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl]-2-phenylpyrimidine-5-carboxamide?
The InChIKey is BMACHKWNFZFKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26Cl2F2N4O2/c32-24-10-9-19(15-25(24)33)17-37-31(41)23-18-36-30(21-5-2-1-3-6-21)38-29(23)20-11-13-39(14-12-20)28(40)16-22-26(34)7-4-8-27(22)35/h1-10,15,18,20H,11-14,16-17H2,(H,37,41).
What are the key properties of N-[(3,4-dichlorophenyl)methyl]-4-[1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl]-2-phenylpyrimidine-5-carboxamide?
N-[(3,4-dichlorophenyl)methyl]-4-[1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl]-2-phenylpyrimidine-5-carboxamide has a molecular weight of 595.48 g/mol, XLogP of 6.61, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)methyl]-4-[1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl]-2-phenylpyrimidine-5-carboxamide is sourced from PubChem (CID 118377966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).