N-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[1-(2-hydroxyacetyl)piperidine-4-carbonyl]-N-methyl-3-(3-methylthiophen-2-yl)piperidine-4-carboxamide

C28H33ClF3N3O4S — CID 69275919

IUPACN-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[1-(2-hydroxyacetyl)piperidine-4-carbonyl]-N-methyl-3-(3-methylthiophen-2-yl)piperidine-4-carboxamide
SMILESCc1ccsc1C1CN(C(=O)C2CCN(C(=O)CO)CC2)CCC1C(=O)N(C)Cc1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C28H33ClF3N3O4S/c1-17-6-10-40-25(17)23-15-35(26(38)19-3-7-34(8-4-19)24(37)16-36)9-5-22(23)27(39)33(2)14-18-11-20(28(30,31)32)13-21(29)12-18/h6,10-13,19,22-23,36H,3-5,7-9,14-16H2,1-2H3
InChIKeyVDUQHLIPJIJTIU-UHFFFAOYSA-N
MW600.10 g/mol
LogP4.55
Rot. Bonds6

About N-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[1-(2-hydroxyacetyl)piperidine-4-carbonyl]-N-methyl-3-(3-methylthiophen-2-yl)piperidine-4-carboxamide

N-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[1-(2-hydroxyacetyl)piperidine-4-carbonyl]-N-methyl-3-(3-methylthiophen-2-yl)piperidine-4-carboxamide (PubChem CID 69275919) has the molecular formula C28H33ClF3N3O4S and a molecular weight of 600.10 g/mol. Its IUPAC name is N-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[1-(2-hydroxyacetyl)piperidine-4-carbonyl]-N-methyl-3-(3-methylthiophen-2-yl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[1-(2-hydroxyacetyl)piperidine-4-carbonyl]-N-methyl-3-(3-methylthiophen-2-yl)piperidine-4-carboxamide
PubChem CID69275919
Molecular FormulaC28H33ClF3N3O4S
Molecular Weight600.10 g/mol
Exact Mass599.18
IUPAC NameN-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[1-(2-hydroxyacetyl)piperidine-4-carbonyl]-N-methyl-3-(3-methylthiophen-2-yl)piperidine-4-carboxamide
SMILESCc1ccsc1C1CN(C(=O)C2CCN(C(=O)CO)CC2)CCC1C(=O)N(C)Cc1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C28H33ClF3N3O4S/c1-17-6-10-40-25(17)23-15-35(26(38)19-3-7-34(8-4-19)24(37)16-36)9-5-22(23)27(39)33(2)14-18-11-20(28(30,31)32)13-21(29)12-18/h6,10-13,19,22-23,36H,3-5,7-9,14-16H2,1-2H3
InChIKeyVDUQHLIPJIJTIU-UHFFFAOYSA-N
XLogP4.55
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.10
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4S)-N-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-N-methyl-3-(3-methylthiophen-2-yl)piperidine-4-carboxamide;hydrochloride
CID 69277051
(3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-1-[1-(2-hydroxyacetyl)azetidine-3-carbonyl]-N-methylpiperidine-4-carboxamide
CID 87762090
1-(1-acetylpiperidine-4-carbonyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide
CID 73032350
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-3-(4-fluoro-2-methylphenyl)-1-[1-(2-hydroxyacetyl)piperidine-4-carbonyl]piperidine-4-carboxamide
CID 140531336
(3S,4S)-1-(1-acetylpiperidine-4-carbonyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluorophenyl)-N-methylpiperidine-4-carboxamide
CID 57398783
tert-butyl 4-[(3R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-3-(2-methylphenyl)piperidine-1-carbonyl]piperidine-1-carboxylate
CID 90897154
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-phenyl-1-(piperidine-4-carbonyl)piperidine-4-carboxamide
CID 87728828
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-(1-propan-2-ylpiperidine-4-carbonyl)piperidine-4-carboxamide
CID 87762054
tert-butyl 4-[(3R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-3-(4-fluorophenyl)piperidine-1-carbonyl]piperidine-1-carboxylate
CID 87763574
[4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperidine-1-carbonyl]cyclohexyl]carbamic acid
CID 87620705
(3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-(1-methyl-2,6-dioxopiperidine-4-carbonyl)piperidine-4-carboxamide
CID 87619283
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-1-[1-(2-hydroxyacetyl)piperidin-4-yl]sulfonyl-N-methylpiperidine-4-carboxamide
CID 87763196

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[1-(2-hydroxyacetyl)piperidine-4-carbonyl]-N-methyl-3-(3-methylthiophen-2-yl)piperidine-4-carboxamide?
The IUPAC name of N-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[1-(2-hydroxyacetyl)piperidine-4-carbonyl]-N-methyl-3-(3-methylthiophen-2-yl)piperidine-4-carboxamide (CID 69275919) is N-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[1-(2-hydroxyacetyl)piperidine-4-carbonyl]-N-methyl-3-(3-methylthiophen-2-yl)piperidine-4-carboxamide.
What is the SMILES notation for N-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[1-(2-hydroxyacetyl)piperidine-4-carbonyl]-N-methyl-3-(3-methylthiophen-2-yl)piperidine-4-carboxamide?
The canonical SMILES for N-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[1-(2-hydroxyacetyl)piperidine-4-carbonyl]-N-methyl-3-(3-methylthiophen-2-yl)piperidine-4-carboxamide is Cc1ccsc1C1CN(C(=O)C2CCN(C(=O)CO)CC2)CCC1C(=O)N(C)Cc1cc(Cl)cc(C(F)(F)F)c1.
What is the InChIKey of N-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[1-(2-hydroxyacetyl)piperidine-4-carbonyl]-N-methyl-3-(3-methylthiophen-2-yl)piperidine-4-carboxamide?
The InChIKey is VDUQHLIPJIJTIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClF3N3O4S/c1-17-6-10-40-25(17)23-15-35(26(38)19-3-7-34(8-4-19)24(37)16-36)9-5-22(23)27(39)33(2)14-18-11-20(28(30,31)32)13-21(29)12-18/h6,10-13,19,22-23,36H,3-5,7-9,14-16H2,1-2H3.
What are the key properties of N-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[1-(2-hydroxyacetyl)piperidine-4-carbonyl]-N-methyl-3-(3-methylthiophen-2-yl)piperidine-4-carboxamide?
N-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[1-(2-hydroxyacetyl)piperidine-4-carbonyl]-N-methyl-3-(3-methylthiophen-2-yl)piperidine-4-carboxamide has a molecular weight of 600.10 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[1-(2-hydroxyacetyl)piperidine-4-carbonyl]-N-methyl-3-(3-methylthiophen-2-yl)piperidine-4-carboxamide is sourced from PubChem (CID 69275919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).