N-[4-benzyl-4-(dimethylamino)cyclohexyl]-5-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide

C30H35F3N4O4S — CID 66651118

IUPACN-[4-benzyl-4-(dimethylamino)cyclohexyl]-5-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
SMILESCN(C)C1(Cc2ccccc2)CCC(NC(=O)c2noc3c2CN(S(=O)(=O)Cc2cccc(C(F)(F)F)c2)CC3)CC1
InChIInChI=1S/C30H35F3N4O4S/c1-36(2)29(18-21-7-4-3-5-8-21)14-11-24(12-15-29)34-28(38)27-25-19-37(16-13-26(25)41-35-27)42(39,40)20-22-9-6-10-23(17-22)30(31,32)33/h3-10,17,24H,11-16,18-20H2,1-2H3,(H,34,38)
InChIKeyVYPQSCOUKVDMIK-UHFFFAOYSA-N
MW604.70 g/mol
LogP4.80
Rot. Bonds8

About N-[4-benzyl-4-(dimethylamino)cyclohexyl]-5-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide

N-[4-benzyl-4-(dimethylamino)cyclohexyl]-5-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide (PubChem CID 66651118) has the molecular formula C30H35F3N4O4S and a molecular weight of 604.70 g/mol. Its IUPAC name is N-[4-benzyl-4-(dimethylamino)cyclohexyl]-5-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-benzyl-4-(dimethylamino)cyclohexyl]-5-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
PubChem CID66651118
Molecular FormulaC30H35F3N4O4S
Molecular Weight604.70 g/mol
Exact Mass604.23
IUPAC NameN-[4-benzyl-4-(dimethylamino)cyclohexyl]-5-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
SMILESCN(C)C1(Cc2ccccc2)CCC(NC(=O)c2noc3c2CN(S(=O)(=O)Cc2cccc(C(F)(F)F)c2)CC3)CC1
InChIInChI=1S/C30H35F3N4O4S/c1-36(2)29(18-21-7-4-3-5-8-21)14-11-24(12-15-29)34-28(38)27-25-19-37(16-13-26(25)41-35-27)42(39,40)20-22-9-6-10-23(17-22)30(31,32)33/h3-10,17,24H,11-16,18-20H2,1-2H3,(H,34,38)
InChIKeyVYPQSCOUKVDMIK-UHFFFAOYSA-N
XLogP4.80
TPSA95.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.70
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[4-benzyl-4-(dimethylamino)cyclohexyl]-5-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide with MolForge

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Related Compounds

N-[2-[4-benzyl-4-(dimethylamino)cyclohexyl]ethyl]-2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]propanamide
CID 90870489
4-(dimethylsulfamoyl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]benzamide
CID 55946515
ethyl [4-[[5-(4-fluorophenyl)sulfonyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carbonyl]amino]piperidin-1-yl] carbonate
CID 69480490
4-benzamido-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxamide
CID 127163779
[5-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl] N-benzyl-N-(2-phenylethyl)carbamate
CID 69475623
6-(dimethylamino)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]pyridazine-3-carboxamide
CID 56511189
5-propan-2-yl-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
CID 166388508
1-[(3-fluorophenyl)methylsulfonyl]-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-amine
CID 56586816
N-(1-benzylsulfonylpiperidin-4-yl)-5-cyclopropyl-1,2-oxazole-3-carboxamide
CID 122140778
5-benzylsulfonyl-N,N,2-trimethyl-6,7-dihydro-4H-furo[3,2-c]pyridine-3-carboxamide
CID 91925127
(2R,3R)-2-methyl-1-[[3-(trifluoromethyl)phenyl]methylsulfonyl]piperidine-3-carboxylic acid
CID 122105209
N-[4-benzyl-4-(dimethylamino)cyclohexyl]-5-methyl-2-phenyltriazole-4-carboxamide;1-[(4-chlorophenyl)methyl]-1-N,1-N-dimethylcyclohexane-1,4-diamine
CID 172863909

Frequently Asked Questions

What is the IUPAC name of N-[4-benzyl-4-(dimethylamino)cyclohexyl]-5-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide?
The IUPAC name of N-[4-benzyl-4-(dimethylamino)cyclohexyl]-5-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide (CID 66651118) is N-[4-benzyl-4-(dimethylamino)cyclohexyl]-5-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide.
What is the SMILES notation for N-[4-benzyl-4-(dimethylamino)cyclohexyl]-5-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide?
The canonical SMILES for N-[4-benzyl-4-(dimethylamino)cyclohexyl]-5-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide is CN(C)C1(Cc2ccccc2)CCC(NC(=O)c2noc3c2CN(S(=O)(=O)Cc2cccc(C(F)(F)F)c2)CC3)CC1.
What is the InChIKey of N-[4-benzyl-4-(dimethylamino)cyclohexyl]-5-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide?
The InChIKey is VYPQSCOUKVDMIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F3N4O4S/c1-36(2)29(18-21-7-4-3-5-8-21)14-11-24(12-15-29)34-28(38)27-25-19-37(16-13-26(25)41-35-27)42(39,40)20-22-9-6-10-23(17-22)30(31,32)33/h3-10,17,24H,11-16,18-20H2,1-2H3,(H,34,38).
What are the key properties of N-[4-benzyl-4-(dimethylamino)cyclohexyl]-5-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide?
N-[4-benzyl-4-(dimethylamino)cyclohexyl]-5-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide has a molecular weight of 604.70 g/mol, XLogP of 4.80, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-benzyl-4-(dimethylamino)cyclohexyl]-5-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide is sourced from PubChem (CID 66651118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).