N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorobenzoyl)amino]piperidin-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide

C28H35Cl2FN4O4S — CID 11578088

IUPACN-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorobenzoyl)amino]piperidin-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide
SMILESCS(=O)(=O)N1CCC(C(=O)N(CCCN2CCC(NC(=O)c3ccc(F)cc3)CC2)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C28H35Cl2FN4O4S/c1-40(38,39)34-17-9-21(10-18-34)28(37)35(24-7-8-25(29)26(30)19-24)14-2-13-33-15-11-23(12-16-33)32-27(36)20-3-5-22(31)6-4-20/h3-8,19,21,23H,2,9-18H2,1H3,(H,32,36)
InChIKeyNTMGUIDGOILDRZ-UHFFFAOYSA-N
MW613.58 g/mol
LogP4.42
Rot. Bonds9

About N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorobenzoyl)amino]piperidin-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide

N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorobenzoyl)amino]piperidin-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide (PubChem CID 11578088) has the molecular formula C28H35Cl2FN4O4S and a molecular weight of 613.58 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorobenzoyl)amino]piperidin-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorobenzoyl)amino]piperidin-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide
PubChem CID11578088
Molecular FormulaC28H35Cl2FN4O4S
Molecular Weight613.58 g/mol
Exact Mass612.17
IUPAC NameN-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorobenzoyl)amino]piperidin-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide
SMILESCS(=O)(=O)N1CCC(C(=O)N(CCCN2CCC(NC(=O)c3ccc(F)cc3)CC2)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C28H35Cl2FN4O4S/c1-40(38,39)34-17-9-21(10-18-34)28(37)35(24-7-8-25(29)26(30)19-24)14-2-13-33-15-11-23(12-16-33)32-27(36)20-3-5-22(31)6-4-20/h3-8,19,21,23H,2,9-18H2,1H3,(H,32,36)
InChIKeyNTMGUIDGOILDRZ-UHFFFAOYSA-N
XLogP4.42
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.58
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-chloro-4-propan-2-ylphenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 18538553
N-[3-[4-(4-cyanoanilino)piperidin-1-yl]propyl]-N-(3,4-dichlorophenyl)-1-methylsulfonylpiperidine-4-carboxamide
CID 18538813
N-(3,4-dichlorophenyl)-1-methylsulfonyl-N-[3-[4-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide
CID 18538908
N-(3-chloropropyl)-N-(3,4-dichlorophenyl)-1-methylsulfonylpiperidine-4-carboxamide
CID 11487166
N-(3,4-dichlorophenyl)-1-methylsulfonyl-N-[3-[4-(1,3-thiazol-2-ylsulfanyl)piperidin-1-yl]propyl]piperidine-4-carboxamide
CID 18539024
1-benzylsulfonyl-N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 18538479
N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1-(3-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 18539023
1-acetyl-N-[3-(4-aminopiperidin-1-yl)propyl]-N-(3,4-dichlorophenyl)piperidine-4-carboxamide;dihydrochloride
CID 139898814
N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-4-fluorobenzamide
CID 10134420
1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]propyl]piperidine-4-carboxamide;dihydrochloride
CID 154701628
N-[3-[4-(4-cyanoanilino)piperidin-1-yl]propyl]-N-(3,4-dichlorophenyl)-1-hexadecylpiperidine-4-carboxamide
CID 69329491
N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1-(2-methoxyacetyl)piperidine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 18539007

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorobenzoyl)amino]piperidin-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide?
The IUPAC name of N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorobenzoyl)amino]piperidin-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide (CID 11578088) is N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorobenzoyl)amino]piperidin-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorobenzoyl)amino]piperidin-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorobenzoyl)amino]piperidin-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide is CS(=O)(=O)N1CCC(C(=O)N(CCCN2CCC(NC(=O)c3ccc(F)cc3)CC2)c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorobenzoyl)amino]piperidin-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide?
The InChIKey is NTMGUIDGOILDRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35Cl2FN4O4S/c1-40(38,39)34-17-9-21(10-18-34)28(37)35(24-7-8-25(29)26(30)19-24)14-2-13-33-15-11-23(12-16-33)32-27(36)20-3-5-22(31)6-4-20/h3-8,19,21,23H,2,9-18H2,1H3,(H,32,36).
What are the key properties of N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorobenzoyl)amino]piperidin-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide?
N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorobenzoyl)amino]piperidin-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide has a molecular weight of 613.58 g/mol, XLogP of 4.42, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorobenzoyl)amino]piperidin-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 11578088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).