N-[[1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]methyl]-3-[5-(4-ethylphenyl)pyrimidin-2-yl]propanamide

C28H32Cl2N4O — CID 142847667

IUPACN-[[1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]methyl]-3-[5-(4-ethylphenyl)pyrimidin-2-yl]propanamide
SMILESCCc1ccc(-c2cnc(CCC(=O)NCC3CCCN(Cc4ccc(Cl)c(Cl)c4)C3)nc2)cc1
InChIInChI=1S/C28H32Cl2N4O/c1-2-20-5-8-23(9-6-20)24-16-31-27(32-17-24)11-12-28(35)33-15-22-4-3-13-34(19-22)18-21-7-10-25(29)26(30)14-21/h5-10,14,16-17,22H,2-4,11-13,15,18-19H2,1H3,(H,33,35)
InChIKeyRTONFESISJXHOZ-UHFFFAOYSA-N
MW511.50 g/mol
LogP5.97
Rot. Bonds9

About N-[[1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]methyl]-3-[5-(4-ethylphenyl)pyrimidin-2-yl]propanamide

N-[[1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]methyl]-3-[5-(4-ethylphenyl)pyrimidin-2-yl]propanamide (PubChem CID 142847667) has the molecular formula C28H32Cl2N4O and a molecular weight of 511.50 g/mol. Its IUPAC name is N-[[1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]methyl]-3-[5-(4-ethylphenyl)pyrimidin-2-yl]propanamide.

Molecular Properties

Compound NameN-[[1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]methyl]-3-[5-(4-ethylphenyl)pyrimidin-2-yl]propanamide
PubChem CID142847667
Molecular FormulaC28H32Cl2N4O
Molecular Weight511.50 g/mol
Exact Mass510.20
IUPAC NameN-[[1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]methyl]-3-[5-(4-ethylphenyl)pyrimidin-2-yl]propanamide
SMILESCCc1ccc(-c2cnc(CCC(=O)NCC3CCCN(Cc4ccc(Cl)c(Cl)c4)C3)nc2)cc1
InChIInChI=1S/C28H32Cl2N4O/c1-2-20-5-8-23(9-6-20)24-16-31-27(32-17-24)11-12-28(35)33-15-22-4-3-13-34(19-22)18-21-7-10-25(29)26(30)14-21/h5-10,14,16-17,22H,2-4,11-13,15,18-19H2,1H3,(H,33,35)
InChIKeyRTONFESISJXHOZ-UHFFFAOYSA-N
XLogP5.97
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.50
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[[1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]methyl]-3-[5-(4-ethylphenyl)pyrimidin-2-yl]propanamide with MolForge

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Related Compounds

N-[[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-[5-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylacetamide
CID 22257906
N-[[1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]methyl]-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]oxyacetamide
CID 22115323
N-[[1-[(3-chloro-2-methylphenyl)methyl]piperidin-3-yl]methyl]-4-[5-(4-methylphenyl)pyrimidin-2-yl]but-1-en-2-amine
CID 142847695
N-[[(3R)-1-[(4-ethylphenyl)methyl]piperidin-3-yl]methyl]-2-(2-methoxyphenoxy)acetamide
CID 42362575
N-[[1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]methyl]propan-2-amine
CID 62580625
N-[[1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]methyl]cyclopropanamine
CID 62582239
N-[[1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]methyl]-2-(4-methoxyphenyl)acetamide
CID 22115368
tert-butyl N-[[(3S)-1-[(6-chloro-3-pyridinyl)methyl]piperidin-3-yl]methyl]carbamate
CID 95044081
3-phenyl-N-[[1-[(4-pyrazol-1-ylphenyl)methyl]piperidin-3-yl]methyl]propanamide
CID 45208830
2-ethyl-N-[[1-(pyridin-3-ylmethyl)piperidin-3-yl]methyl]pyrimidine-5-carboxamide
CID 56714461
2-hydroxy-N-[[(3R)-1-[(4-methoxy-3-methylphenyl)methyl]piperidin-3-yl]methyl]acetamide
CID 95209152
N-[[(3R)-1-[[4-(methylsulfamoyl)phenyl]methyl]piperidin-3-yl]methyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of N-[[1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]methyl]-3-[5-(4-ethylphenyl)pyrimidin-2-yl]propanamide?
The IUPAC name of N-[[1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]methyl]-3-[5-(4-ethylphenyl)pyrimidin-2-yl]propanamide (CID 142847667) is N-[[1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]methyl]-3-[5-(4-ethylphenyl)pyrimidin-2-yl]propanamide.
What is the SMILES notation for N-[[1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]methyl]-3-[5-(4-ethylphenyl)pyrimidin-2-yl]propanamide?
The canonical SMILES for N-[[1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]methyl]-3-[5-(4-ethylphenyl)pyrimidin-2-yl]propanamide is CCc1ccc(-c2cnc(CCC(=O)NCC3CCCN(Cc4ccc(Cl)c(Cl)c4)C3)nc2)cc1.
What is the InChIKey of N-[[1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]methyl]-3-[5-(4-ethylphenyl)pyrimidin-2-yl]propanamide?
The InChIKey is RTONFESISJXHOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32Cl2N4O/c1-2-20-5-8-23(9-6-20)24-16-31-27(32-17-24)11-12-28(35)33-15-22-4-3-13-34(19-22)18-21-7-10-25(29)26(30)14-21/h5-10,14,16-17,22H,2-4,11-13,15,18-19H2,1H3,(H,33,35).
What are the key properties of N-[[1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]methyl]-3-[5-(4-ethylphenyl)pyrimidin-2-yl]propanamide?
N-[[1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]methyl]-3-[5-(4-ethylphenyl)pyrimidin-2-yl]propanamide has a molecular weight of 511.50 g/mol, XLogP of 5.97, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]methyl]-3-[5-(4-ethylphenyl)pyrimidin-2-yl]propanamide is sourced from PubChem (CID 142847667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).