N-(3-chloro-4-fluorophenyl)-1-methylsulfonyl-N-[3-[4-[(4-methylsulfonylphenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide

C29H39ClFN3O5S2 — CID 18538692

IUPACN-(3-chloro-4-fluorophenyl)-1-methylsulfonyl-N-[3-[4-[(4-methylsulfonylphenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide
SMILESCS(=O)(=O)c1ccc(CC2CCN(CCCN(C(=O)C3CCN(S(C)(=O)=O)CC3)c3ccc(F)c(Cl)c3)CC2)cc1
InChIInChI=1S/C29H39ClFN3O5S2/c1-40(36,37)26-7-4-22(5-8-26)20-23-10-16-32(17-11-23)14-3-15-34(25-6-9-28(31)27(30)21-25)29(35)24-12-18-33(19-13-24)41(2,38)39/h4-9,21,23-24H,3,10-20H2,1-2H3
InChIKeyIGDBOVLZMOOWDP-UHFFFAOYSA-N
MW628.23 g/mol
LogP4.23
Rot. Bonds10

About N-(3-chloro-4-fluorophenyl)-1-methylsulfonyl-N-[3-[4-[(4-methylsulfonylphenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide

N-(3-chloro-4-fluorophenyl)-1-methylsulfonyl-N-[3-[4-[(4-methylsulfonylphenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide (PubChem CID 18538692) has the molecular formula C29H39ClFN3O5S2 and a molecular weight of 628.23 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-1-methylsulfonyl-N-[3-[4-[(4-methylsulfonylphenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-1-methylsulfonyl-N-[3-[4-[(4-methylsulfonylphenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide
PubChem CID18538692
Molecular FormulaC29H39ClFN3O5S2
Molecular Weight628.23 g/mol
Exact Mass627.20
IUPAC NameN-(3-chloro-4-fluorophenyl)-1-methylsulfonyl-N-[3-[4-[(4-methylsulfonylphenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide
SMILESCS(=O)(=O)c1ccc(CC2CCN(CCCN(C(=O)C3CCN(S(C)(=O)=O)CC3)c3ccc(F)c(Cl)c3)CC2)cc1
InChIInChI=1S/C29H39ClFN3O5S2/c1-40(36,37)26-7-4-22(5-8-26)20-23-10-16-32(17-11-23)14-3-15-34(25-6-9-28(31)27(30)21-25)29(35)24-12-18-33(19-13-24)41(2,38)39/h4-9,21,23-24H,3,10-20H2,1-2H3
InChIKeyIGDBOVLZMOOWDP-UHFFFAOYSA-N
XLogP4.23
TPSA95.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.23
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-1-methylsulfonyl-N-[3-[4-[(4-methylsulfonylphenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-1-methylsulfonyl-N-[3-[4-[(4-methylsulfonylphenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide (CID 18538692) is N-(3-chloro-4-fluorophenyl)-1-methylsulfonyl-N-[3-[4-[(4-methylsulfonylphenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-1-methylsulfonyl-N-[3-[4-[(4-methylsulfonylphenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-1-methylsulfonyl-N-[3-[4-[(4-methylsulfonylphenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide is CS(=O)(=O)c1ccc(CC2CCN(CCCN(C(=O)C3CCN(S(C)(=O)=O)CC3)c3ccc(F)c(Cl)c3)CC2)cc1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-1-methylsulfonyl-N-[3-[4-[(4-methylsulfonylphenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide?
The InChIKey is IGDBOVLZMOOWDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39ClFN3O5S2/c1-40(36,37)26-7-4-22(5-8-26)20-23-10-16-32(17-11-23)14-3-15-34(25-6-9-28(31)27(30)21-25)29(35)24-12-18-33(19-13-24)41(2,38)39/h4-9,21,23-24H,3,10-20H2,1-2H3.
What are the key properties of N-(3-chloro-4-fluorophenyl)-1-methylsulfonyl-N-[3-[4-[(4-methylsulfonylphenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide?
N-(3-chloro-4-fluorophenyl)-1-methylsulfonyl-N-[3-[4-[(4-methylsulfonylphenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide has a molecular weight of 628.23 g/mol, XLogP of 4.23, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-1-methylsulfonyl-N-[3-[4-[(4-methylsulfonylphenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide is sourced from PubChem (CID 18538692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).