tert-butyl 4-[1-[4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]-3-(trifluoromethyl)phenyl]piperidin-4-yl]piperidine-1-carboxylate

C30H44F3N3O5 — CID 67605238

IUPACtert-butyl 4-[1-[4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]-3-(trifluoromethyl)phenyl]piperidin-4-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)CCNC(=O)c1ccc(N2CCC(C3CCN(C(=O)OC(C)(C)C)CC3)CC2)cc1C(F)(F)F
InChIInChI=1S/C30H44F3N3O5/c1-28(2,3)40-25(37)9-14-34-26(38)23-8-7-22(19-24(23)30(31,32)33)35-15-10-20(11-16-35)21-12-17-36(18-13-21)27(39)41-29(4,5)6/h7-8,19-21H,9-18H2,1-6H3,(H,34,38)
InChIKeySQFGKDHXWZMIHV-UHFFFAOYSA-N
MW583.69 g/mol
LogP6.03
Rot. Bonds6

About tert-butyl 4-[1-[4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]-3-(trifluoromethyl)phenyl]piperidin-4-yl]piperidine-1-carboxylate

tert-butyl 4-[1-[4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]-3-(trifluoromethyl)phenyl]piperidin-4-yl]piperidine-1-carboxylate (PubChem CID 67605238) has the molecular formula C30H44F3N3O5 and a molecular weight of 583.69 g/mol. Its IUPAC name is tert-butyl 4-[1-[4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]-3-(trifluoromethyl)phenyl]piperidin-4-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-[4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]-3-(trifluoromethyl)phenyl]piperidin-4-yl]piperidine-1-carboxylate
PubChem CID67605238
Molecular FormulaC30H44F3N3O5
Molecular Weight583.69 g/mol
Exact Mass583.32
IUPAC Nametert-butyl 4-[1-[4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]-3-(trifluoromethyl)phenyl]piperidin-4-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)CCNC(=O)c1ccc(N2CCC(C3CCN(C(=O)OC(C)(C)C)CC3)CC2)cc1C(F)(F)F
InChIInChI=1S/C30H44F3N3O5/c1-28(2,3)40-25(37)9-14-34-26(38)23-8-7-22(19-24(23)30(31,32)33)35-15-10-20(11-16-35)21-12-17-36(18-13-21)27(39)41-29(4,5)6/h7-8,19-21H,9-18H2,1-6H3,(H,34,38)
InChIKeySQFGKDHXWZMIHV-UHFFFAOYSA-N
XLogP6.03
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.69
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[1-[4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]-3-(trifluoromethyl)phenyl]piperidin-4-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

Tert-butyl 4-(1-(4-acetylphenyl)piperidin-4-yl)piperidine-1-carboxylate
CID 24958871
Tert-butyl 1''-(4-carbamoylphenyl)-4,4''-bipiperidine-1-carboxylate
CID 54584841
Tert-butyl 3-[[4-[benzyl(methyl)carbamoyl]phenyl]carbamoyl]piperidine-1-carboxylate
CID 42628432
N-methyl-4-(4-(2-(trifluoromethyl)benzoyl)piperazin-1-yl)benzamide
CID 44578172
Tert-butyl 3-[[3-(4-phenylbutylcarbamoyl)phenyl]carbamoyl]piperidine-1-carboxylate
CID 45280912
Tert-butyl 3-[[3-(benzylcarbamoyl)phenyl]carbamoyl]piperidine-1-carboxylate
CID 45280914
Tert-butyl 4-[[3-(2-phenylethylcarbamoyl)phenyl]carbamoyl]piperidine-1-carboxylate
CID 45280918
Tert-butyl 4-[[3-(3-phenylpropylcarbamoyl)phenyl]carbamoyl]piperidine-1-carboxylate
CID 45280921
Tert-butyl 4-[[3-(benzylcarbamoyl)phenyl]carbamoyl]piperidine-1-carboxylate
CID 45280922
Tert-butyl 4-[[4-(piperidine-1-carbonyl)phenyl]carbamoyl]piperidine-1-carboxylate
CID 45280924
3-[3-oxo-5-(4-piperidin-4-ylbutanoylamino)-1H-isoindol-2-yl]propanoic acid;2,2,2-trifluoroacetic acid
CID 56670362
Tert-butyl 4-[3-[(1-oxo-2,3-dihydroinden-5-yl)amino]propyl]piperidine-1-carboxylate
CID 62706513

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]-3-(trifluoromethyl)phenyl]piperidin-4-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-[4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]-3-(trifluoromethyl)phenyl]piperidin-4-yl]piperidine-1-carboxylate (CID 67605238) is tert-butyl 4-[1-[4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]-3-(trifluoromethyl)phenyl]piperidin-4-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-[4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]-3-(trifluoromethyl)phenyl]piperidin-4-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-[4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]-3-(trifluoromethyl)phenyl]piperidin-4-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)CCNC(=O)c1ccc(N2CCC(C3CCN(C(=O)OC(C)(C)C)CC3)CC2)cc1C(F)(F)F.
What is the InChIKey of tert-butyl 4-[1-[4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]-3-(trifluoromethyl)phenyl]piperidin-4-yl]piperidine-1-carboxylate?
The InChIKey is SQFGKDHXWZMIHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44F3N3O5/c1-28(2,3)40-25(37)9-14-34-26(38)23-8-7-22(19-24(23)30(31,32)33)35-15-10-20(11-16-35)21-12-17-36(18-13-21)27(39)41-29(4,5)6/h7-8,19-21H,9-18H2,1-6H3,(H,34,38).
What are the key properties of tert-butyl 4-[1-[4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]-3-(trifluoromethyl)phenyl]piperidin-4-yl]piperidine-1-carboxylate?
tert-butyl 4-[1-[4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]-3-(trifluoromethyl)phenyl]piperidin-4-yl]piperidine-1-carboxylate has a molecular weight of 583.69 g/mol, XLogP of 6.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-[4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]-3-(trifluoromethyl)phenyl]piperidin-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 67605238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).