[4-[3-chloro-4-[4-(trifluoromethyl)piperidin-1-yl]anilino]cyclohexyl] carbamate

C19H25ClF3N3O2 — CID 175562245

IUPAC[4-[3-chloro-4-[4-(trifluoromethyl)piperidin-1-yl]anilino]cyclohexyl] carbamate
SMILESNC(=O)OC1CCC(Nc2ccc(N3CCC(C(F)(F)F)CC3)c(Cl)c2)CC1
InChIInChI=1S/C19H25ClF3N3O2/c20-16-11-14(25-13-1-4-15(5-2-13)28-18(24)27)3-6-17(16)26-9-7-12(8-10-26)19(21,22)23/h3,6,11-13,15,25H,1-2,4-5,7-10H2,(H2,24,27)
InChIKeyMCESHNIPJQLXDO-UHFFFAOYSA-N
MW419.88 g/mol
LogP4.94
Rot. Bonds4

About [4-[3-chloro-4-[4-(trifluoromethyl)piperidin-1-yl]anilino]cyclohexyl] carbamate

[4-[3-chloro-4-[4-(trifluoromethyl)piperidin-1-yl]anilino]cyclohexyl] carbamate (PubChem CID 175562245) has the molecular formula C19H25ClF3N3O2 and a molecular weight of 419.88 g/mol. Its IUPAC name is [4-[3-chloro-4-[4-(trifluoromethyl)piperidin-1-yl]anilino]cyclohexyl] carbamate.

Molecular Properties

Compound Name[4-[3-chloro-4-[4-(trifluoromethyl)piperidin-1-yl]anilino]cyclohexyl] carbamate
PubChem CID175562245
Molecular FormulaC19H25ClF3N3O2
Molecular Weight419.88 g/mol
Exact Mass419.16
IUPAC Name[4-[3-chloro-4-[4-(trifluoromethyl)piperidin-1-yl]anilino]cyclohexyl] carbamate
SMILESNC(=O)OC1CCC(Nc2ccc(N3CCC(C(F)(F)F)CC3)c(Cl)c2)CC1
InChIInChI=1S/C19H25ClF3N3O2/c20-16-11-14(25-13-1-4-15(5-2-13)28-18(24)27)3-6-17(16)26-9-7-12(8-10-26)19(21,22)23/h3,6,11-13,15,25H,1-2,4-5,7-10H2,(H2,24,27)
InChIKeyMCESHNIPJQLXDO-UHFFFAOYSA-N
XLogP4.94
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.88
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-[3-[4-(trifluoromethyl)piperidin-1-yl]anilino]cyclohexyl]carbamate
CID 171775749
[1-[2-chloro-4-(trifluoromethyl)phenyl]piperidin-3-yl] carbamate
CID 175145028
[(3R)-1-[2-chloro-4-(trifluoromethoxy)phenyl]piperidin-3-yl] carbamate
CID 175147504
[4-(4-ethenyl-3-methylanilino)cyclohexyl] carbamate
CID 175562160
5-chloro-2-[4-(trifluoromethyl)piperidin-1-yl]benzaldehyde
CID 114844393
4-(3,4-dichloroanilino)cyclohexane-1-carboxylic acid
CID 112753567
2-chloro-4-[[4-(methylamino)cyclohexyl]amino]benzamide
CID 79111094
4-(3-chloro-4-methoxyanilino)piperidine-1-carboxamide
CID 43758136
2-chloro-4-(cyclopentylamino)benzamide
CID 43736418
[1-[2-fluoro-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl] carbamate
CID 175140042
tert-butyl 3-(3-chloro-4-fluoroanilino)pyrrolidine-1-carboxylate
CID 66657070
tert-butyl 4-(3-chloro-4-methylanilino)azepane-1-carboxylate
CID 103980355

Frequently Asked Questions

What is the IUPAC name of [4-[3-chloro-4-[4-(trifluoromethyl)piperidin-1-yl]anilino]cyclohexyl] carbamate?
The IUPAC name of [4-[3-chloro-4-[4-(trifluoromethyl)piperidin-1-yl]anilino]cyclohexyl] carbamate (CID 175562245) is [4-[3-chloro-4-[4-(trifluoromethyl)piperidin-1-yl]anilino]cyclohexyl] carbamate.
What is the SMILES notation for [4-[3-chloro-4-[4-(trifluoromethyl)piperidin-1-yl]anilino]cyclohexyl] carbamate?
The canonical SMILES for [4-[3-chloro-4-[4-(trifluoromethyl)piperidin-1-yl]anilino]cyclohexyl] carbamate is NC(=O)OC1CCC(Nc2ccc(N3CCC(C(F)(F)F)CC3)c(Cl)c2)CC1.
What is the InChIKey of [4-[3-chloro-4-[4-(trifluoromethyl)piperidin-1-yl]anilino]cyclohexyl] carbamate?
The InChIKey is MCESHNIPJQLXDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClF3N3O2/c20-16-11-14(25-13-1-4-15(5-2-13)28-18(24)27)3-6-17(16)26-9-7-12(8-10-26)19(21,22)23/h3,6,11-13,15,25H,1-2,4-5,7-10H2,(H2,24,27).
What are the key properties of [4-[3-chloro-4-[4-(trifluoromethyl)piperidin-1-yl]anilino]cyclohexyl] carbamate?
[4-[3-chloro-4-[4-(trifluoromethyl)piperidin-1-yl]anilino]cyclohexyl] carbamate has a molecular weight of 419.88 g/mol, XLogP of 4.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-chloro-4-[4-(trifluoromethyl)piperidin-1-yl]anilino]cyclohexyl] carbamate is sourced from PubChem (CID 175562245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).