N-(3,4-dichlorophenyl)-1-methylsulfonyl-N-[3-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide

C29H36Cl2F3N3O3S — CID 3013693

IUPACN-(3,4-dichlorophenyl)-1-methylsulfonyl-N-[3-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide
SMILESCS(=O)(=O)N1CCC(C(=O)N(CCCN2CCC(Cc3ccc(C(F)(F)F)cc3)CC2)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C29H36Cl2F3N3O3S/c1-41(39,40)36-17-11-23(12-18-36)28(38)37(25-7-8-26(30)27(31)20-25)14-2-13-35-15-9-22(10-16-35)19-21-3-5-24(6-4-21)29(32,33)34/h3-8,20,22-23H,2,9-19H2,1H3
InChIKeyIFAPYXPUOMJTET-UHFFFAOYSA-N
MW634.59 g/mol
LogP6.36
Rot. Bonds9

About N-(3,4-dichlorophenyl)-1-methylsulfonyl-N-[3-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide

N-(3,4-dichlorophenyl)-1-methylsulfonyl-N-[3-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide (PubChem CID 3013693) has the molecular formula C29H36Cl2F3N3O3S and a molecular weight of 634.59 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-1-methylsulfonyl-N-[3-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(3,4-dichlorophenyl)-1-methylsulfonyl-N-[3-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide
PubChem CID3013693
Molecular FormulaC29H36Cl2F3N3O3S
Molecular Weight634.59 g/mol
Exact Mass633.18
IUPAC NameN-(3,4-dichlorophenyl)-1-methylsulfonyl-N-[3-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide
SMILESCS(=O)(=O)N1CCC(C(=O)N(CCCN2CCC(Cc3ccc(C(F)(F)F)cc3)CC2)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C29H36Cl2F3N3O3S/c1-41(39,40)36-17-11-23(12-18-36)28(38)37(25-7-8-26(30)27(31)20-25)14-2-13-35-15-9-22(10-16-35)19-21-3-5-24(6-4-21)29(32,33)34/h3-8,20,22-23H,2,9-19H2,1H3
InChIKeyIFAPYXPUOMJTET-UHFFFAOYSA-N
XLogP6.36
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.59
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichlorophenyl)-1-methylsulfonyl-N-[3-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide?
The IUPAC name of N-(3,4-dichlorophenyl)-1-methylsulfonyl-N-[3-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide (CID 3013693) is N-(3,4-dichlorophenyl)-1-methylsulfonyl-N-[3-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide.
What is the SMILES notation for N-(3,4-dichlorophenyl)-1-methylsulfonyl-N-[3-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide?
The canonical SMILES for N-(3,4-dichlorophenyl)-1-methylsulfonyl-N-[3-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide is CS(=O)(=O)N1CCC(C(=O)N(CCCN2CCC(Cc3ccc(C(F)(F)F)cc3)CC2)c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of N-(3,4-dichlorophenyl)-1-methylsulfonyl-N-[3-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide?
The InChIKey is IFAPYXPUOMJTET-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36Cl2F3N3O3S/c1-41(39,40)36-17-11-23(12-18-36)28(38)37(25-7-8-26(30)27(31)20-25)14-2-13-35-15-9-22(10-16-35)19-21-3-5-24(6-4-21)29(32,33)34/h3-8,20,22-23H,2,9-19H2,1H3.
What are the key properties of N-(3,4-dichlorophenyl)-1-methylsulfonyl-N-[3-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide?
N-(3,4-dichlorophenyl)-1-methylsulfonyl-N-[3-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide has a molecular weight of 634.59 g/mol, XLogP of 6.36, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichlorophenyl)-1-methylsulfonyl-N-[3-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide is sourced from PubChem (CID 3013693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).