N-cyclohexyl-N-ethylformamide;ethane;methyl N-[4-(3-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]carbamate

C26H42F3N3O3 — CID 143229615

IUPACN-cyclohexyl-N-ethylformamide;ethane;methyl N-[4-(3-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]carbamate
SMILESCC.CCN(C=O)C1CCCCC1.COC(=O)Nc1ccc(N2CCCC(C)C2)c(C(F)(F)F)c1
InChIInChI=1S/C15H19F3N2O2.C9H17NO.C2H6/c1-10-4-3-7-20(9-10)13-6-5-11(19-14(21)22-2)8-12(13)15(16,17)18;1-2-10(8-11)9-6-4-3-5-7-9;1-2/h5-6,8,10H,3-4,7,9H2,1-2H3,(H,19,21);8-9H,2-7H2,1H3;1-2H3
InChIKeyMYYRCOUPCJTGMP-UHFFFAOYSA-N
MW501.63 g/mol
LogP6.94
Rot. Bonds5

About N-cyclohexyl-N-ethylformamide;ethane;methyl N-[4-(3-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]carbamate

N-cyclohexyl-N-ethylformamide;ethane;methyl N-[4-(3-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]carbamate (PubChem CID 143229615) has the molecular formula C26H42F3N3O3 and a molecular weight of 501.63 g/mol. Its IUPAC name is N-cyclohexyl-N-ethylformamide;ethane;methyl N-[4-(3-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound NameN-cyclohexyl-N-ethylformamide;ethane;methyl N-[4-(3-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]carbamate
PubChem CID143229615
Molecular FormulaC26H42F3N3O3
Molecular Weight501.63 g/mol
Exact Mass501.32
IUPAC NameN-cyclohexyl-N-ethylformamide;ethane;methyl N-[4-(3-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]carbamate
SMILESCC.CCN(C=O)C1CCCCC1.COC(=O)Nc1ccc(N2CCCC(C)C2)c(C(F)(F)F)c1
InChIInChI=1S/C15H19F3N2O2.C9H17NO.C2H6/c1-10-4-3-7-20(9-10)13-6-5-11(19-14(21)22-2)8-12(13)15(16,17)18;1-2-10(8-11)9-6-4-3-5-7-9;1-2/h5-6,8,10H,3-4,7,9H2,1-2H3,(H,19,21);8-9H,2-7H2,1H3;1-2H3
InChIKeyMYYRCOUPCJTGMP-UHFFFAOYSA-N
XLogP6.94
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.63
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-[4-[3-[3-[cyclohexyl(formyl)amino]propyl]piperidin-1-yl]-3-(trifluoromethyl)phenyl]acetamide
CID 143229391
[4-[3-[4-[cycloheptyl(formyl)amino]butyl]piperidin-1-yl]-3-(trifluoromethyl)phenyl]carbamic acid
CID 143229692
2-methyl-N-[4-(3-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]propanamide
CID 143229752
propyl N-[4-[3-[2-[cyclohexyl(formyl)amino]ethyl]piperidin-1-yl]-3-fluorophenyl]carbamate
CID 143229718
N-cyclohexyl-N-ethylformamide;3-[3-fluoro-4-(3-methylpiperidin-1-yl)phenyl]-1,3-oxazinan-2-one
CID 143229402
N-[4-[3-[2-[cyclohexyl(formyl)amino]ethyl]piperidin-1-yl]-3-fluorophenyl]cyclohexanecarboxamide;methanol
CID 143229655
N-[4-[3-[2-[cyclohexyl(formyl)amino]ethyl]piperidin-1-yl]-3-methylphenyl]acetamide
CID 143229805
N-cyclohexyl-N-ethylformamide;2-methoxy-5-[6-(3-methylpiperidin-1-yl)-3-pyridinyl]pyridine
CID 143229409
N-[4-[3-[2-[cyclohexyl(formyl)amino]ethyl]piperidin-1-yl]-3-methylphenyl]butanamide
CID 143229592
2-(3-methylpiperidin-1-yl)-5-(propanoylamino)benzoic acid
CID 50807477
methyl N-[4-[(5R)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-3-(trifluoromethyl)phenyl]carbamate
CID 58653373
5-chloro-3-fluoro-2-(3-methylpiperidin-1-yl)pyridine;N-ethyl-N-(4-hydroxycyclohexyl)formamide
CID 143229493

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-N-ethylformamide;ethane;methyl N-[4-(3-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of N-cyclohexyl-N-ethylformamide;ethane;methyl N-[4-(3-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]carbamate (CID 143229615) is N-cyclohexyl-N-ethylformamide;ethane;methyl N-[4-(3-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for N-cyclohexyl-N-ethylformamide;ethane;methyl N-[4-(3-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for N-cyclohexyl-N-ethylformamide;ethane;methyl N-[4-(3-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]carbamate is CC.CCN(C=O)C1CCCCC1.COC(=O)Nc1ccc(N2CCCC(C)C2)c(C(F)(F)F)c1.
What is the InChIKey of N-cyclohexyl-N-ethylformamide;ethane;methyl N-[4-(3-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]carbamate?
The InChIKey is MYYRCOUPCJTGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N2O2.C9H17NO.C2H6/c1-10-4-3-7-20(9-10)13-6-5-11(19-14(21)22-2)8-12(13)15(16,17)18;1-2-10(8-11)9-6-4-3-5-7-9;1-2/h5-6,8,10H,3-4,7,9H2,1-2H3,(H,19,21);8-9H,2-7H2,1H3;1-2H3.
What are the key properties of N-cyclohexyl-N-ethylformamide;ethane;methyl N-[4-(3-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]carbamate?
N-cyclohexyl-N-ethylformamide;ethane;methyl N-[4-(3-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]carbamate has a molecular weight of 501.63 g/mol, XLogP of 6.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-N-ethylformamide;ethane;methyl N-[4-(3-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 143229615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).