2-tert-butyl-3-[[5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoylamino]azetidine-1-carboxylic acid;N-[2-[[5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoylamino]ethyl]acetamide

C52H64F2N8O7 — CID 87731204

IUPAC2-tert-butyl-3-[[5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoylamino]azetidine-1-carboxylic acid;N-[2-[[5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoylamino]ethyl]acetamide
SMILESCC(=O)NCCNC(=O)Nc1cc(C(=O)N2CCC(c3ccc(F)cc3)CC2)ccc1C.Cc1ccc(C(=O)N2CCC(c3ccc(F)cc3)CC2)cc1NC(=O)NC1CN(C(=O)O)C1C(C)(C)C
InChIInChI=1S/C28H35FN4O4.C24H29FN4O3/c1-17-5-6-20(25(34)32-13-11-19(12-14-32)18-7-9-21(29)10-8-18)15-22(17)30-26(35)31-23-16-33(27(36)37)24(23)28(2,3)4;1-16-3-4-20(15-22(16)28-24(32)27-12-11-26-17(2)30)23(31)29-13-9-19(10-14-29)18-5-7-21(25)8-6-18/h5-10,15,19,23-24H,11-14,16H2,1-4H3,(H,36,37)(H2,30,31,35);3-8,15,19H,9-14H2,1-2H3,(H,26,30)(H2,27,28,32)
InChIKeyFAIJFZCSVCJHQA-UHFFFAOYSA-N
MW951.13 g/mol
LogP8.46
Rot. Bonds10

About 2-tert-butyl-3-[[5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoylamino]azetidine-1-carboxylic acid;N-[2-[[5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoylamino]ethyl]acetamide

2-tert-butyl-3-[[5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoylamino]azetidine-1-carboxylic acid;N-[2-[[5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoylamino]ethyl]acetamide (PubChem CID 87731204) has the molecular formula C52H64F2N8O7 and a molecular weight of 951.13 g/mol. Its IUPAC name is 2-tert-butyl-3-[[5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoylamino]azetidine-1-carboxylic acid;N-[2-[[5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoylamino]ethyl]acetamide.

Molecular Properties

Compound Name2-tert-butyl-3-[[5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoylamino]azetidine-1-carboxylic acid;N-[2-[[5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoylamino]ethyl]acetamide
PubChem CID87731204
Molecular FormulaC52H64F2N8O7
Molecular Weight951.13 g/mol
Exact Mass950.49
IUPAC Name2-tert-butyl-3-[[5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoylamino]azetidine-1-carboxylic acid;N-[2-[[5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoylamino]ethyl]acetamide
SMILESCC(=O)NCCNC(=O)Nc1cc(C(=O)N2CCC(c3ccc(F)cc3)CC2)ccc1C.Cc1ccc(C(=O)N2CCC(c3ccc(F)cc3)CC2)cc1NC(=O)NC1CN(C(=O)O)C1C(C)(C)C
InChIInChI=1S/C28H35FN4O4.C24H29FN4O3/c1-17-5-6-20(25(34)32-13-11-19(12-14-32)18-7-9-21(29)10-8-18)15-22(17)30-26(35)31-23-16-33(27(36)37)24(23)28(2,3)4;1-16-3-4-20(15-22(16)28-24(32)27-12-11-26-17(2)30)23(31)29-13-9-19(10-14-29)18-5-7-21(25)8-6-18/h5-10,15,19,23-24H,11-14,16H2,1-4H3,(H,36,37)(H2,30,31,35);3-8,15,19H,9-14H2,1-2H3,(H,26,30)(H2,27,28,32)
InChIKeyFAIJFZCSVCJHQA-UHFFFAOYSA-N
XLogP8.46
TPSA192.52 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500951.13
LogP ≤ 58.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-tert-butyl-3-[[5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoylamino]azetidine-1-carboxylic acid;N-[2-[[5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoylamino]ethyl]acetamide with MolForge

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Related Compounds

1-(2-aminoethyl)-3-[2-methyl-5-[4-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]phenyl]urea;2-tert-butyl-3-[[5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoylamino]pyrrolidine-1-carboxylic acid;1-[2-(methanesulfonamido)ethyl]-3-[2-methyl-5-[4-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]phenyl]urea
CID 87746500
1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-3-(2,2-dimethylpropyl)urea
CID 25128972
2-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoylamino]acetic acid
CID 68950872
1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-3-prop-2-ynylurea
CID 25133081
1-[2-[[methyl(propylidene)-λ4-sulfanyl]amino]ethyl]-3-[2-methyl-5-[4-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]phenyl]urea
CID 143698652
(2R)-3-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 68955621
1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-3-(1-propylpiperidin-4-yl)urea
CID 25129333
1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-3-(6-oxopiperidin-3-yl)urea
CID 76593362
1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-ethylphenyl]-3-(oxetan-3-yl)urea;1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-3-(oxetan-3-yl)urea
CID 69168935
N-[2-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoyl-methylamino]ethyl]propanamide;1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-3-(1-pyridin-3-ylethyl)urea;N-[2-[[5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoylamino]ethyl]-N-methylacetamide
CID 87728099
N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]cyclopentanecarboxamide
CID 25107001
cis-(1S,2R)-N-[5-[4-(4-aminophenyl)piperidine-1-carbonyl]-2-methylphenyl]-2-hydroxycyclohexane-1-carboxamide
CID 89272768

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-[[5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoylamino]azetidine-1-carboxylic acid;N-[2-[[5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoylamino]ethyl]acetamide?
The IUPAC name of 2-tert-butyl-3-[[5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoylamino]azetidine-1-carboxylic acid;N-[2-[[5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoylamino]ethyl]acetamide (CID 87731204) is 2-tert-butyl-3-[[5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoylamino]azetidine-1-carboxylic acid;N-[2-[[5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoylamino]ethyl]acetamide.
What is the SMILES notation for 2-tert-butyl-3-[[5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoylamino]azetidine-1-carboxylic acid;N-[2-[[5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoylamino]ethyl]acetamide?
The canonical SMILES for 2-tert-butyl-3-[[5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoylamino]azetidine-1-carboxylic acid;N-[2-[[5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoylamino]ethyl]acetamide is CC(=O)NCCNC(=O)Nc1cc(C(=O)N2CCC(c3ccc(F)cc3)CC2)ccc1C.Cc1ccc(C(=O)N2CCC(c3ccc(F)cc3)CC2)cc1NC(=O)NC1CN(C(=O)O)C1C(C)(C)C.
What is the InChIKey of 2-tert-butyl-3-[[5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoylamino]azetidine-1-carboxylic acid;N-[2-[[5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoylamino]ethyl]acetamide?
The InChIKey is FAIJFZCSVCJHQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN4O4.C24H29FN4O3/c1-17-5-6-20(25(34)32-13-11-19(12-14-32)18-7-9-21(29)10-8-18)15-22(17)30-26(35)31-23-16-33(27(36)37)24(23)28(2,3)4;1-16-3-4-20(15-22(16)28-24(32)27-12-11-26-17(2)30)23(31)29-13-9-19(10-14-29)18-5-7-21(25)8-6-18/h5-10,15,19,23-24H,11-14,16H2,1-4H3,(H,36,37)(H2,30,31,35);3-8,15,19H,9-14H2,1-2H3,(H,26,30)(H2,27,28,32).
What are the key properties of 2-tert-butyl-3-[[5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoylamino]azetidine-1-carboxylic acid;N-[2-[[5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoylamino]ethyl]acetamide?
2-tert-butyl-3-[[5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoylamino]azetidine-1-carboxylic acid;N-[2-[[5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoylamino]ethyl]acetamide has a molecular weight of 951.13 g/mol, XLogP of 8.46, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-[[5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoylamino]azetidine-1-carboxylic acid;N-[2-[[5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoylamino]ethyl]acetamide is sourced from PubChem (CID 87731204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).