tert-butyl 4-[1-[2-oxo-2-(N-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]anilino)ethyl]tetrazol-5-yl]piperidine-1-carboxylate

C32H38F3N7O4 — CID 68518531

IUPACtert-butyl 4-[1-[2-oxo-2-(N-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]anilino)ethyl]tetrazol-5-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2nnnn2CC(=O)N(c2ccccc2)C2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)CC1
InChIInChI=1S/C32H38F3N7O4/c1-31(2,3)46-30(45)40-17-13-22(14-18-40)28-36-37-38-41(28)21-27(43)42(25-7-5-4-6-8-25)26-15-19-39(20-16-26)29(44)23-9-11-24(12-10-23)32(33,34)35/h4-12,22,26H,13-21H2,1-3H3
InChIKeyBVTJXURPTZGMRL-UHFFFAOYSA-N
MW641.70 g/mol
LogP5.14
Rot. Bonds6

About tert-butyl 4-[1-[2-oxo-2-(N-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]anilino)ethyl]tetrazol-5-yl]piperidine-1-carboxylate

tert-butyl 4-[1-[2-oxo-2-(N-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]anilino)ethyl]tetrazol-5-yl]piperidine-1-carboxylate (PubChem CID 68518531) has the molecular formula C32H38F3N7O4 and a molecular weight of 641.70 g/mol. Its IUPAC name is tert-butyl 4-[1-[2-oxo-2-(N-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]anilino)ethyl]tetrazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-[2-oxo-2-(N-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]anilino)ethyl]tetrazol-5-yl]piperidine-1-carboxylate
PubChem CID68518531
Molecular FormulaC32H38F3N7O4
Molecular Weight641.70 g/mol
Exact Mass641.29
IUPAC Nametert-butyl 4-[1-[2-oxo-2-(N-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]anilino)ethyl]tetrazol-5-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2nnnn2CC(=O)N(c2ccccc2)C2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)CC1
InChIInChI=1S/C32H38F3N7O4/c1-31(2,3)46-30(45)40-17-13-22(14-18-40)28-36-37-38-41(28)21-27(43)42(25-7-5-4-6-8-25)26-15-19-39(20-16-26)29(44)23-9-11-24(12-10-23)32(33,34)35/h4-12,22,26H,13-21H2,1-3H3
InChIKeyBVTJXURPTZGMRL-UHFFFAOYSA-N
XLogP5.14
TPSA113.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.70
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[3-(dimethylamino)pyrrolidin-1-yl]-N-phenyl-N-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetamide
CID 68518001
N-phenyl-2-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]-N-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetamide
CID 59404826
2-[4-(1,3-dioxoisoindol-2-yl)piperidin-1-yl]-N-phenyl-N-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetamide
CID 68516902
tert-butyl 4-(1,1-difluoro-2-oxo-2-phenylethyl)piperidine-1-carboxylate
CID 155929643
tert-butyl 4-(2-fluoro-N-(2-phenylsulfanylacetyl)anilino)piperidine-1-carboxylate
CID 71873909
tert-butyl 4-(N-benzylanilino)piperidine-1-carboxylate
CID 118798320
3-[acetyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]benzoic acid
CID 146197469
(4-hydroxypiperidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 139087671
tert-butyl N-[2-oxo-2-[[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]methylamino]ethyl]carbamate
CID 108916563
tert-butyl 4-(N-(2-ethoxy-2-oxoethyl)anilino)piperidine-1-carboxylate
CID 126511699
N-(4-phenylcyclohexyl)-1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxamide
CID 55594757
tert-butyl 4-[2-hydroxy-4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 118550893

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[2-oxo-2-(N-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]anilino)ethyl]tetrazol-5-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-[2-oxo-2-(N-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]anilino)ethyl]tetrazol-5-yl]piperidine-1-carboxylate (CID 68518531) is tert-butyl 4-[1-[2-oxo-2-(N-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]anilino)ethyl]tetrazol-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-[2-oxo-2-(N-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]anilino)ethyl]tetrazol-5-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-[2-oxo-2-(N-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]anilino)ethyl]tetrazol-5-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2nnnn2CC(=O)N(c2ccccc2)C2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)CC1.
What is the InChIKey of tert-butyl 4-[1-[2-oxo-2-(N-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]anilino)ethyl]tetrazol-5-yl]piperidine-1-carboxylate?
The InChIKey is BVTJXURPTZGMRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38F3N7O4/c1-31(2,3)46-30(45)40-17-13-22(14-18-40)28-36-37-38-41(28)21-27(43)42(25-7-5-4-6-8-25)26-15-19-39(20-16-26)29(44)23-9-11-24(12-10-23)32(33,34)35/h4-12,22,26H,13-21H2,1-3H3.
What are the key properties of tert-butyl 4-[1-[2-oxo-2-(N-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]anilino)ethyl]tetrazol-5-yl]piperidine-1-carboxylate?
tert-butyl 4-[1-[2-oxo-2-(N-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]anilino)ethyl]tetrazol-5-yl]piperidine-1-carboxylate has a molecular weight of 641.70 g/mol, XLogP of 5.14, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-[2-oxo-2-(N-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]anilino)ethyl]tetrazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 68518531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).