tert-butyl N-[2-[N-carbamoyl-2-methyl-5-[4-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]anilino]ethyl]carbamate

C28H35F3N4O4 — CID 68951504

IUPACtert-butyl N-[2-[N-carbamoyl-2-methyl-5-[4-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]anilino]ethyl]carbamate
SMILESCc1ccc(C(=O)N2CCC(c3ccc(C(F)(F)F)cc3)CC2)cc1N(CCNC(=O)OC(C)(C)C)C(N)=O
InChIInChI=1S/C28H35F3N4O4/c1-18-5-6-21(17-23(18)35(25(32)37)16-13-33-26(38)39-27(2,3)4)24(36)34-14-11-20(12-15-34)19-7-9-22(10-8-19)28(29,30)31/h5-10,17,20H,11-16H2,1-4H3,(H2,32,37)(H,33,38)
InChIKeyREVQIAMCEXWXTP-UHFFFAOYSA-N
MW548.61 g/mol
LogP5.44
Rot. Bonds6

About tert-butyl N-[2-[N-carbamoyl-2-methyl-5-[4-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]anilino]ethyl]carbamate

tert-butyl N-[2-[N-carbamoyl-2-methyl-5-[4-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]anilino]ethyl]carbamate (PubChem CID 68951504) has the molecular formula C28H35F3N4O4 and a molecular weight of 548.61 g/mol. Its IUPAC name is tert-butyl N-[2-[N-carbamoyl-2-methyl-5-[4-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]anilino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[N-carbamoyl-2-methyl-5-[4-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]anilino]ethyl]carbamate
PubChem CID68951504
Molecular FormulaC28H35F3N4O4
Molecular Weight548.61 g/mol
Exact Mass548.26
IUPAC Nametert-butyl N-[2-[N-carbamoyl-2-methyl-5-[4-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]anilino]ethyl]carbamate
SMILESCc1ccc(C(=O)N2CCC(c3ccc(C(F)(F)F)cc3)CC2)cc1N(CCNC(=O)OC(C)(C)C)C(N)=O
InChIInChI=1S/C28H35F3N4O4/c1-18-5-6-21(17-23(18)35(25(32)37)16-13-33-26(38)39-27(2,3)4)24(36)34-14-11-20(12-15-34)19-7-9-22(10-8-19)28(29,30)31/h5-10,17,20H,11-16H2,1-4H3,(H2,32,37)(H,33,38)
InChIKeyREVQIAMCEXWXTP-UHFFFAOYSA-N
XLogP5.44
TPSA104.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.61
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[2-[N-carbamoyl-2-methyl-5-[4-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]anilino]ethyl]carbamate with MolForge

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Related Compounds

3-[N-carbamoyl-5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylanilino]propanamide
CID 68952546
tert-butyl N-[2-oxo-2-[[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]methylamino]ethyl]carbamate
CID 108916563
4-[1-[3-[carbamoyl(propan-2-yl)amino]-4-methylbenzoyl]piperidin-4-yl]-N,N-dimethylbenzamide
CID 68954274
1-[2-[[methyl(propylidene)-λ4-sulfanyl]amino]ethyl]-3-[2-methyl-5-[4-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]phenyl]urea
CID 143698652
N-(2,5-dimethylphenyl)-N-ethyl-1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxamide
CID 55593185
tert-butyl N-[2-oxo-2-[4-[[[4-(trifluoromethyl)benzoyl]amino]methyl]piperidin-1-yl]ethyl]carbamate
CID 108916564
N-[2-(dimethylamino)ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxamide
CID 86915487
tert-butyl N-[2-[N-acetyl-4-(trifluoromethyl)anilino]ethyl]carbamate
CID 113061526
N-[2-(diethylamino)ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxamide
CID 55486323
methyl 2-[N-carbamoyl-5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylanilino]-3-(4-fluorophenyl)propanoate
CID 68949353
(2R)-3-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 68955621
ethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[1-[4-[1-[5-(trifluoromethyl)naphthalene-1-carbonyl]piperidin-4-yl]benzoyl]piperidin-4-yl]oxyethyl]amino]acetate
CID 176760829

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[N-carbamoyl-2-methyl-5-[4-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]anilino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[N-carbamoyl-2-methyl-5-[4-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]anilino]ethyl]carbamate (CID 68951504) is tert-butyl N-[2-[N-carbamoyl-2-methyl-5-[4-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]anilino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[N-carbamoyl-2-methyl-5-[4-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]anilino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[N-carbamoyl-2-methyl-5-[4-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]anilino]ethyl]carbamate is Cc1ccc(C(=O)N2CCC(c3ccc(C(F)(F)F)cc3)CC2)cc1N(CCNC(=O)OC(C)(C)C)C(N)=O.
What is the InChIKey of tert-butyl N-[2-[N-carbamoyl-2-methyl-5-[4-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]anilino]ethyl]carbamate?
The InChIKey is REVQIAMCEXWXTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F3N4O4/c1-18-5-6-21(17-23(18)35(25(32)37)16-13-33-26(38)39-27(2,3)4)24(36)34-14-11-20(12-15-34)19-7-9-22(10-8-19)28(29,30)31/h5-10,17,20H,11-16H2,1-4H3,(H2,32,37)(H,33,38).
What are the key properties of tert-butyl N-[2-[N-carbamoyl-2-methyl-5-[4-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]anilino]ethyl]carbamate?
tert-butyl N-[2-[N-carbamoyl-2-methyl-5-[4-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]anilino]ethyl]carbamate has a molecular weight of 548.61 g/mol, XLogP of 5.44, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[N-carbamoyl-2-methyl-5-[4-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]anilino]ethyl]carbamate is sourced from PubChem (CID 68951504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).