tert-butyl N-[1-[4-[[5-chloro-2-(2-methoxyethoxymethoxy)benzoyl]amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]carbamate

C28H35ClF3N3O6 — CID 59204925

IUPACtert-butyl N-[1-[4-[[5-chloro-2-(2-methoxyethoxymethoxy)benzoyl]amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]carbamate
SMILESCOCCOCOc1ccc(Cl)cc1C(=O)Nc1ccc(N2CCC(NC(=O)OC(C)(C)C)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C28H35ClF3N3O6/c1-27(2,3)41-26(37)34-19-9-11-35(12-10-19)23-7-6-20(16-22(23)28(30,31)32)33-25(36)21-15-18(29)5-8-24(21)40-17-39-14-13-38-4/h5-8,15-16,19H,9-14,17H2,1-4H3,(H,33,36)(H,34,37)
InChIKeyUBCFPBCQMPBSCR-UHFFFAOYSA-N
MW602.05 g/mol
LogP6.10
Rot. Bonds10

About tert-butyl N-[1-[4-[[5-chloro-2-(2-methoxyethoxymethoxy)benzoyl]amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[4-[[5-chloro-2-(2-methoxyethoxymethoxy)benzoyl]amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]carbamate (PubChem CID 59204925) has the molecular formula C28H35ClF3N3O6 and a molecular weight of 602.05 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[[5-chloro-2-(2-methoxyethoxymethoxy)benzoyl]amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-[[5-chloro-2-(2-methoxyethoxymethoxy)benzoyl]amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]carbamate
PubChem CID59204925
Molecular FormulaC28H35ClF3N3O6
Molecular Weight602.05 g/mol
Exact Mass601.22
IUPAC Nametert-butyl N-[1-[4-[[5-chloro-2-(2-methoxyethoxymethoxy)benzoyl]amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]carbamate
SMILESCOCCOCOc1ccc(Cl)cc1C(=O)Nc1ccc(N2CCC(NC(=O)OC(C)(C)C)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C28H35ClF3N3O6/c1-27(2,3)41-26(37)34-19-9-11-35(12-10-19)23-7-6-20(16-22(23)28(30,31)32)33-25(36)21-15-18(29)5-8-24(21)40-17-39-14-13-38-4/h5-8,15-16,19H,9-14,17H2,1-4H3,(H,33,36)(H,34,37)
InChIKeyUBCFPBCQMPBSCR-UHFFFAOYSA-N
XLogP6.10
TPSA98.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.05
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-[[5-chloro-2-(2-methoxyethoxymethoxy)benzoyl]amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-[[5-chloro-2-(2-methoxyethoxymethoxy)benzoyl]amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]carbamate (CID 59204925) is tert-butyl N-[1-[4-[[5-chloro-2-(2-methoxyethoxymethoxy)benzoyl]amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-[[5-chloro-2-(2-methoxyethoxymethoxy)benzoyl]amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-[[5-chloro-2-(2-methoxyethoxymethoxy)benzoyl]amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]carbamate is COCCOCOc1ccc(Cl)cc1C(=O)Nc1ccc(N2CCC(NC(=O)OC(C)(C)C)CC2)c(C(F)(F)F)c1.
What is the InChIKey of tert-butyl N-[1-[4-[[5-chloro-2-(2-methoxyethoxymethoxy)benzoyl]amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]carbamate?
The InChIKey is UBCFPBCQMPBSCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClF3N3O6/c1-27(2,3)41-26(37)34-19-9-11-35(12-10-19)23-7-6-20(16-22(23)28(30,31)32)33-25(36)21-15-18(29)5-8-24(21)40-17-39-14-13-38-4/h5-8,15-16,19H,9-14,17H2,1-4H3,(H,33,36)(H,34,37).
What are the key properties of tert-butyl N-[1-[4-[[5-chloro-2-(2-methoxyethoxymethoxy)benzoyl]amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[4-[[5-chloro-2-(2-methoxyethoxymethoxy)benzoyl]amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]carbamate has a molecular weight of 602.05 g/mol, XLogP of 6.10, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-[[5-chloro-2-(2-methoxyethoxymethoxy)benzoyl]amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 59204925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).