methyl 1-[[1-(3,5-diethoxy-4-methylphenyl)ethyl-(4-phenylpentyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylate

C31H42F2N2O5 — CID 175219853

IUPACmethyl 1-[[1-(3,5-diethoxy-4-methylphenyl)ethyl-(4-phenylpentyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylate
SMILESCCOc1cc(C(C)N(CCCC(C)c2ccccc2)C(=O)NC2(C(=O)OC)CC(F)(F)C2)cc(OCC)c1C
InChIInChI=1S/C31H42F2N2O5/c1-7-39-26-17-25(18-27(22(26)4)40-8-2)23(5)35(16-12-13-21(3)24-14-10-9-11-15-24)29(37)34-30(28(36)38-6)19-31(32,33)20-30/h9-11,14-15,17-18,21,23H,7-8,12-13,16,19-20H2,1-6H3,(H,34,37)
InChIKeyYEIQIFCCXRGJIN-UHFFFAOYSA-N
MW560.68 g/mol
LogP6.79
Rot. Bonds13

About methyl 1-[[1-(3,5-diethoxy-4-methylphenyl)ethyl-(4-phenylpentyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylate

methyl 1-[[1-(3,5-diethoxy-4-methylphenyl)ethyl-(4-phenylpentyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylate (PubChem CID 175219853) has the molecular formula C31H42F2N2O5 and a molecular weight of 560.68 g/mol. Its IUPAC name is methyl 1-[[1-(3,5-diethoxy-4-methylphenyl)ethyl-(4-phenylpentyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[1-(3,5-diethoxy-4-methylphenyl)ethyl-(4-phenylpentyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylate
PubChem CID175219853
Molecular FormulaC31H42F2N2O5
Molecular Weight560.68 g/mol
Exact Mass560.31
IUPAC Namemethyl 1-[[1-(3,5-diethoxy-4-methylphenyl)ethyl-(4-phenylpentyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylate
SMILESCCOc1cc(C(C)N(CCCC(C)c2ccccc2)C(=O)NC2(C(=O)OC)CC(F)(F)C2)cc(OCC)c1C
InChIInChI=1S/C31H42F2N2O5/c1-7-39-26-17-25(18-27(22(26)4)40-8-2)23(5)35(16-12-13-21(3)24-14-10-9-11-15-24)29(37)34-30(28(36)38-6)19-31(32,33)20-30/h9-11,14-15,17-18,21,23H,7-8,12-13,16,19-20H2,1-6H3,(H,34,37)
InChIKeyYEIQIFCCXRGJIN-UHFFFAOYSA-N
XLogP6.79
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.68
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[1-(3,5-diethoxy-4-methylphenyl)ethyl-[3-(4-fluorophenoxy)propyl]carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid
CID 176799151
1-[[[(1R)-1-(3,5-diethoxy-4-methylphenyl)ethyl]-(3-pyridin-2-ylpropyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid
CID 176799318
methyl 1-[[1-(3,5-diethoxy-4-methylphenyl)ethyl-(4-pyridin-4-ylbut-3-ynyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylate
CID 175217370
methyl 1-[[[(1R)-1-(3,5-diethoxy-4-methylphenyl)ethyl]-(4-pyridin-4-ylbut-3-ynyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylate
CID 155595733
1-[[1-(3,5-diethoxy-4-methylphenyl)ethyl-[3-(3-fluorophenyl)propyl]carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid
CID 176799207
1-[[1-(3,5-diethoxy-4-methylphenyl)ethyl-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid
CID 175207867
1-[[[(1R)-1-(3,5-diethoxy-4-methylphenyl)ethyl]-[(E)-4-phenylpent-3-enyl]carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid
CID 176799276
1-[[[(1R)-1-(3,5-dimethoxy-4-methylphenyl)ethyl]-(4-phenylbutyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid
CID 176799166
methyl 1-[[[(1R)-1-(3,5-diethoxy-4-methylphenyl)ethyl]-(4-phenylbutyl)carbamoyl]-methylamino]-3,3-difluorocyclobutane-1-carboxylate
CID 163212597
methyl 1-[[1-(4-acetyl-2-chloro-3,5-diethoxyphenyl)ethyl-[2-[(1S)-1-phenylethoxy]ethyl]carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylate
CID 176799373
1-[[[(1R)-1-(3,5-diethoxy-4-methylphenyl)ethyl]-(4-phenylbutyl)carbamoyl]amino]-3-propan-2-yloxycyclobutane-1-carboxylic acid
CID 176799236
1-[1-(3,5-diethoxy-4-methylphenyl)ethyl]-1-(4-phenylbutyl)-3-[1-(2H-tetrazol-5-yl)cyclopentyl]urea
CID 176799308

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[1-(3,5-diethoxy-4-methylphenyl)ethyl-(4-phenylpentyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylate?
The IUPAC name of methyl 1-[[1-(3,5-diethoxy-4-methylphenyl)ethyl-(4-phenylpentyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylate (CID 175219853) is methyl 1-[[1-(3,5-diethoxy-4-methylphenyl)ethyl-(4-phenylpentyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylate.
What is the SMILES notation for methyl 1-[[1-(3,5-diethoxy-4-methylphenyl)ethyl-(4-phenylpentyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylate?
The canonical SMILES for methyl 1-[[1-(3,5-diethoxy-4-methylphenyl)ethyl-(4-phenylpentyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylate is CCOc1cc(C(C)N(CCCC(C)c2ccccc2)C(=O)NC2(C(=O)OC)CC(F)(F)C2)cc(OCC)c1C.
What is the InChIKey of methyl 1-[[1-(3,5-diethoxy-4-methylphenyl)ethyl-(4-phenylpentyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylate?
The InChIKey is YEIQIFCCXRGJIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42F2N2O5/c1-7-39-26-17-25(18-27(22(26)4)40-8-2)23(5)35(16-12-13-21(3)24-14-10-9-11-15-24)29(37)34-30(28(36)38-6)19-31(32,33)20-30/h9-11,14-15,17-18,21,23H,7-8,12-13,16,19-20H2,1-6H3,(H,34,37).
What are the key properties of methyl 1-[[1-(3,5-diethoxy-4-methylphenyl)ethyl-(4-phenylpentyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylate?
methyl 1-[[1-(3,5-diethoxy-4-methylphenyl)ethyl-(4-phenylpentyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylate has a molecular weight of 560.68 g/mol, XLogP of 6.79, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[1-(3,5-diethoxy-4-methylphenyl)ethyl-(4-phenylpentyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylate is sourced from PubChem (CID 175219853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).