tert-butyl N-[4-[3-[4-(trifluoromethyl)piperidin-1-yl]anilino]cyclohexyl]carbamate

C23H34F3N3O2 — CID 171775749

IUPACtert-butyl N-[4-[3-[4-(trifluoromethyl)piperidin-1-yl]anilino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(Nc2cccc(N3CCC(C(F)(F)F)CC3)c2)CC1
InChIInChI=1S/C23H34F3N3O2/c1-22(2,3)31-21(30)28-18-9-7-17(8-10-18)27-19-5-4-6-20(15-19)29-13-11-16(12-14-29)23(24,25)26/h4-6,15-18,27H,7-14H2,1-3H3,(H,28,30)
InChIKeyNWQRUJCEODEKGN-UHFFFAOYSA-N
MW441.54 g/mol
LogP5.71
Rot. Bonds4

About tert-butyl N-[4-[3-[4-(trifluoromethyl)piperidin-1-yl]anilino]cyclohexyl]carbamate

tert-butyl N-[4-[3-[4-(trifluoromethyl)piperidin-1-yl]anilino]cyclohexyl]carbamate (PubChem CID 171775749) has the molecular formula C23H34F3N3O2 and a molecular weight of 441.54 g/mol. Its IUPAC name is tert-butyl N-[4-[3-[4-(trifluoromethyl)piperidin-1-yl]anilino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[3-[4-(trifluoromethyl)piperidin-1-yl]anilino]cyclohexyl]carbamate
PubChem CID171775749
Molecular FormulaC23H34F3N3O2
Molecular Weight441.54 g/mol
Exact Mass441.26
IUPAC Nametert-butyl N-[4-[3-[4-(trifluoromethyl)piperidin-1-yl]anilino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(Nc2cccc(N3CCC(C(F)(F)F)CC3)c2)CC1
InChIInChI=1S/C23H34F3N3O2/c1-22(2,3)31-21(30)28-18-9-7-17(8-10-18)27-19-5-4-6-20(15-19)29-13-11-16(12-14-29)23(24,25)26/h4-6,15-18,27H,7-14H2,1-3H3,(H,28,30)
InChIKeyNWQRUJCEODEKGN-UHFFFAOYSA-N
XLogP5.71
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.54
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[4-(3-methylanilino)cyclohexyl]carbamate
CID 103715317
tert-butyl N-[4-(3-bromoanilino)cyclohexyl]carbamate
CID 103715349
tert-butyl N-[4-(3-ethylanilino)cyclohexyl]carbamate
CID 103715367
tert-butyl N-[1-[2-(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]carbamate
CID 67342449
tert-butyl N-[1-[3-(4-hydroxy-N-methylanilino)phenyl]piperidin-4-yl]carbamate
CID 118954527
tert-butyl N-[3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]cyclopentyl]carbamate
CID 91452029
tert-butyl N-[3-[3-(2-oxopyrrolidin-1-yl)anilino]cyclobutyl]carbamate
CID 113256308
tert-butyl N-[3-(3-methylanilino)cyclopentyl]carbamate
CID 79461940
tert-butyl N-[3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]cyclopentyl]carbamate;propane
CID 143164079
tert-butyl N-[1-(2-chloro-4-pyridinyl)piperidin-4-yl]carbamate
CID 86656708
tert-butyl N-[4-[4-cyano-3-(trifluoromethyl)anilino]cyclohexyl]carbamate
CID 163399584
tert-butyl N-[(3R)-1-(3-methylphenyl)pyrrolidin-3-yl]carbamate;sulfur dioxide
CID 165075706

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[3-[4-(trifluoromethyl)piperidin-1-yl]anilino]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[3-[4-(trifluoromethyl)piperidin-1-yl]anilino]cyclohexyl]carbamate (CID 171775749) is tert-butyl N-[4-[3-[4-(trifluoromethyl)piperidin-1-yl]anilino]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[3-[4-(trifluoromethyl)piperidin-1-yl]anilino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[3-[4-(trifluoromethyl)piperidin-1-yl]anilino]cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCC(Nc2cccc(N3CCC(C(F)(F)F)CC3)c2)CC1.
What is the InChIKey of tert-butyl N-[4-[3-[4-(trifluoromethyl)piperidin-1-yl]anilino]cyclohexyl]carbamate?
The InChIKey is NWQRUJCEODEKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34F3N3O2/c1-22(2,3)31-21(30)28-18-9-7-17(8-10-18)27-19-5-4-6-20(15-19)29-13-11-16(12-14-29)23(24,25)26/h4-6,15-18,27H,7-14H2,1-3H3,(H,28,30).
What are the key properties of tert-butyl N-[4-[3-[4-(trifluoromethyl)piperidin-1-yl]anilino]cyclohexyl]carbamate?
tert-butyl N-[4-[3-[4-(trifluoromethyl)piperidin-1-yl]anilino]cyclohexyl]carbamate has a molecular weight of 441.54 g/mol, XLogP of 5.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[3-[4-(trifluoromethyl)piperidin-1-yl]anilino]cyclohexyl]carbamate is sourced from PubChem (CID 171775749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).