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

C26H24Cl2F2N4O3 — CID 90100474

IUPACN-[(3,4-dichlorophenyl)methyl]-4-[1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl]-2-methoxypyrimidine-5-carboxamide
SMILESCOc1ncc(C(=O)NCc2ccc(Cl)c(Cl)c2)c(C2CCN(C(=O)Cc3c(F)cccc3F)CC2)n1
InChIInChI=1S/C26H24Cl2F2N4O3/c1-37-26-32-14-18(25(36)31-13-15-5-6-19(27)20(28)11-15)24(33-26)16-7-9-34(10-8-16)23(35)12-17-21(29)3-2-4-22(17)30/h2-6,11,14,16H,7-10,12-13H2,1H3,(H,31,36)
InChIKeyJZYQHMINCLNJEP-UHFFFAOYSA-N
MW549.41 g/mol
LogP4.95
Rot. Bonds7

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

N-[(3,4-dichlorophenyl)methyl]-4-[1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl]-2-methoxypyrimidine-5-carboxamide (PubChem CID 90100474) has the molecular formula C26H24Cl2F2N4O3 and a molecular weight of 549.41 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-4-[1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl]-2-methoxypyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)methyl]-4-[1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl]-2-methoxypyrimidine-5-carboxamide
PubChem CID90100474
Molecular FormulaC26H24Cl2F2N4O3
Molecular Weight549.41 g/mol
Exact Mass548.12
IUPAC NameN-[(3,4-dichlorophenyl)methyl]-4-[1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl]-2-methoxypyrimidine-5-carboxamide
SMILESCOc1ncc(C(=O)NCc2ccc(Cl)c(Cl)c2)c(C2CCN(C(=O)Cc3c(F)cccc3F)CC2)n1
InChIInChI=1S/C26H24Cl2F2N4O3/c1-37-26-32-14-18(25(36)31-13-15-5-6-19(27)20(28)11-15)24(33-26)16-7-9-34(10-8-16)23(35)12-17-21(29)3-2-4-22(17)30/h2-6,11,14,16H,7-10,12-13H2,1H3,(H,31,36)
InChIKeyJZYQHMINCLNJEP-UHFFFAOYSA-N
XLogP4.95
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.41
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3-Chloro-4-fluorophenyl)(4-fluoro-4-((((5-methyl-2-pyrimidinyl)methyl)amino)methyl)-1-piperidinyl)methanone
CID 11741361
(3-chloro-4-(18F)fluorophenyl)-[4-fluoro-4-[[(5-methylpyrimidin-2-yl)methylamino]methyl]piperidin-1-yl]methanone
CID 60194087
(3-Chloro-4-fluorophenyl)-[4-[[[5-chloro-4-(methylamino)pyrimidin-2-yl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone
CID 23625534
2-[3-(3,4-Dichlorophenyl)piperazin-1-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one
CID 57593933
(3-Chloro-4-fluorophenyl)-[4-fluoro-4-[[2-(5-methylpyrimidin-2-yl)oxyethylamino]methyl]piperidin-1-yl]methanone
CID 132256728
(3-Chloro-4-fluorophenyl)-[4-[[(5-chloropyrimidin-2-yl)methylamino]methyl]-4-fluoropiperidin-1-yl]methanone
CID 23625383
(3-Chloro-4-fluorophenyl)-[4-fluoro-4-[[[5-methyl-4-(methylamino)pyrimidin-2-yl]methylamino]methyl]piperidin-1-yl]methanone
CID 23625533
(3-Chloro-4-fluorophenyl)-[4-[[(5-ethylpyrimidin-2-yl)methylamino]methyl]-4-fluoropiperidin-1-yl]methanone
CID 23625702
(3R)-N-[2-(4-chlorophenyl)ethyl]-1-(5-fluoro-4-methylpyrimidin-2-yl)piperidine-3-carboxamide
CID 90654574
3-chloro-N-[1-[4-(4-fluoroanilino)pyrimidin-2-yl]piperidin-4-yl]benzamide
CID 145962766
[4-[[4-(3,4-Dichlorophenyl)pyrimidin-2-yl]amino]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 168293703
2,3-dichloro-N-(2-(4,4-difluoropiperidin-1-yl)-2-(2-methylpyrimidin-5-yl)ethyl)benzamide
CID 73672458

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-methoxypyrimidine-5-carboxamide?
The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-4-[1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl]-2-methoxypyrimidine-5-carboxamide (CID 90100474) is N-[(3,4-dichlorophenyl)methyl]-4-[1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl]-2-methoxypyrimidine-5-carboxamide.
What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]-4-[1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl]-2-methoxypyrimidine-5-carboxamide?
The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-4-[1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl]-2-methoxypyrimidine-5-carboxamide is COc1ncc(C(=O)NCc2ccc(Cl)c(Cl)c2)c(C2CCN(C(=O)Cc3c(F)cccc3F)CC2)n1.
What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-4-[1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl]-2-methoxypyrimidine-5-carboxamide?
The InChIKey is JZYQHMINCLNJEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl2F2N4O3/c1-37-26-32-14-18(25(36)31-13-15-5-6-19(27)20(28)11-15)24(33-26)16-7-9-34(10-8-16)23(35)12-17-21(29)3-2-4-22(17)30/h2-6,11,14,16H,7-10,12-13H2,1H3,(H,31,36).
What are the key properties of N-[(3,4-dichlorophenyl)methyl]-4-[1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl]-2-methoxypyrimidine-5-carboxamide?
N-[(3,4-dichlorophenyl)methyl]-4-[1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl]-2-methoxypyrimidine-5-carboxamide has a molecular weight of 549.41 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 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-methoxypyrimidine-5-carboxamide is sourced from PubChem (CID 90100474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).