1-[[[(1R)-1-(3,5-diethoxy-4-methylphenyl)ethyl]-(3-pyridin-2-ylpropyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid

C27H35F2N3O5 — CID 176799318

IUPAC1-[[[(1R)-1-(3,5-diethoxy-4-methylphenyl)ethyl]-(3-pyridin-2-ylpropyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid
SMILESCCOc1cc([C@@H](C)N(CCCc2ccccn2)C(=O)NC2(C(=O)O)CC(F)(F)C2)cc(OCC)c1C
InChIInChI=1S/C27H35F2N3O5/c1-5-36-22-14-20(15-23(18(22)3)37-6-2)19(4)32(13-9-11-21-10-7-8-12-30-21)25(35)31-26(24(33)34)16-27(28,29)17-26/h7-8,10,12,14-15,19H,5-6,9,11,13,16-17H2,1-4H3,(H,31,35)(H,33,34)/t19-/m1/s1
InChIKeyJYCOQZHJHPJSQZ-LJQANCHMSA-N
MW519.59 g/mol
LogP5.15
Rot. Bonds12

About 1-[[[(1R)-1-(3,5-diethoxy-4-methylphenyl)ethyl]-(3-pyridin-2-ylpropyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid

1-[[[(1R)-1-(3,5-diethoxy-4-methylphenyl)ethyl]-(3-pyridin-2-ylpropyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid (PubChem CID 176799318) has the molecular formula C27H35F2N3O5 and a molecular weight of 519.59 g/mol. Its IUPAC name is 1-[[[(1R)-1-(3,5-diethoxy-4-methylphenyl)ethyl]-(3-pyridin-2-ylpropyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[[(1R)-1-(3,5-diethoxy-4-methylphenyl)ethyl]-(3-pyridin-2-ylpropyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid
PubChem CID176799318
Molecular FormulaC27H35F2N3O5
Molecular Weight519.59 g/mol
Exact Mass519.25
IUPAC Name1-[[[(1R)-1-(3,5-diethoxy-4-methylphenyl)ethyl]-(3-pyridin-2-ylpropyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid
SMILESCCOc1cc([C@@H](C)N(CCCc2ccccn2)C(=O)NC2(C(=O)O)CC(F)(F)C2)cc(OCC)c1C
InChIInChI=1S/C27H35F2N3O5/c1-5-36-22-14-20(15-23(18(22)3)37-6-2)19(4)32(13-9-11-21-10-7-8-12-30-21)25(35)31-26(24(33)34)16-27(28,29)17-26/h7-8,10,12,14-15,19H,5-6,9,11,13,16-17H2,1-4H3,(H,31,35)(H,33,34)/t19-/m1/s1
InChIKeyJYCOQZHJHPJSQZ-LJQANCHMSA-N
XLogP5.15
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.59
LogP ≤ 55.15
H-Bond Donors ≤ 52
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-[[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
methyl 1-[[1-(3,5-diethoxy-4-methylphenyl)ethyl-(4-phenylpentyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylate
CID 175219853
1-[[[(1R)-1-(3,5-dimethoxy-4-methylphenyl)ethyl]-(4-phenylbutyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid
CID 176799166
1-[[[(1R)-1-(3,5-diethoxy-4-methylphenyl)ethyl]-(4-phenylbutyl)carbamoyl]amino]-3-propan-2-yloxycyclobutane-1-carboxylic acid
CID 176799236
methyl 1-[[1-(3,5-diethoxy-4-methylphenyl)ethyl-(4-pyridin-4-ylbut-3-ynyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylate
CID 175217370
1-[1-(3,5-diethoxy-4-methylphenyl)ethyl]-1-(4-phenylbutyl)-3-[1-(2H-tetrazol-5-yl)cyclopentyl]urea
CID 176799308
1-[1-[3,5-diethoxy-4-(1-hydroxyethyl)phenyl]ethyl]-3-[3,3-difluoro-1-(2H-tetrazol-5-yl)cyclobutyl]-1-(4-phenylbutyl)urea
CID 175217333
4-[[[(1R)-1-[3,5-diethoxy-4-(1-hydroxycyclopropyl)phenyl]ethyl]-(4,4-difluoro-4-phenylbutyl)carbamoyl]amino]oxane-4-carboxylic acid
CID 176799153
(1S)-2-[[1-(3,5-diethoxy-4-methylphenyl)ethyl-(4-phenylbutyl)carbamoyl]amino]cyclopentane-1-carboxylic acid
CID 176799233
1-[[[(1R)-1-(4-acetyl-3,5-diethoxyphenyl)ethyl]-[2-[(1S)-1-phenylethoxy]ethyl]carbamoyl]amino]-3-ethoxycyclobutane-1-carboxylic acid
CID 155595697

Frequently Asked Questions

What is the IUPAC name of 1-[[[(1R)-1-(3,5-diethoxy-4-methylphenyl)ethyl]-(3-pyridin-2-ylpropyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[[(1R)-1-(3,5-diethoxy-4-methylphenyl)ethyl]-(3-pyridin-2-ylpropyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid (CID 176799318) is 1-[[[(1R)-1-(3,5-diethoxy-4-methylphenyl)ethyl]-(3-pyridin-2-ylpropyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[[(1R)-1-(3,5-diethoxy-4-methylphenyl)ethyl]-(3-pyridin-2-ylpropyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[[(1R)-1-(3,5-diethoxy-4-methylphenyl)ethyl]-(3-pyridin-2-ylpropyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid is CCOc1cc([C@@H](C)N(CCCc2ccccn2)C(=O)NC2(C(=O)O)CC(F)(F)C2)cc(OCC)c1C.
What is the InChIKey of 1-[[[(1R)-1-(3,5-diethoxy-4-methylphenyl)ethyl]-(3-pyridin-2-ylpropyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid?
The InChIKey is JYCOQZHJHPJSQZ-LJQANCHMSA-N. The full InChI is InChI=1S/C27H35F2N3O5/c1-5-36-22-14-20(15-23(18(22)3)37-6-2)19(4)32(13-9-11-21-10-7-8-12-30-21)25(35)31-26(24(33)34)16-27(28,29)17-26/h7-8,10,12,14-15,19H,5-6,9,11,13,16-17H2,1-4H3,(H,31,35)(H,33,34)/t19-/m1/s1.
What are the key properties of 1-[[[(1R)-1-(3,5-diethoxy-4-methylphenyl)ethyl]-(3-pyridin-2-ylpropyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid?
1-[[[(1R)-1-(3,5-diethoxy-4-methylphenyl)ethyl]-(3-pyridin-2-ylpropyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid has a molecular weight of 519.59 g/mol, XLogP of 5.15, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[(1R)-1-(3,5-diethoxy-4-methylphenyl)ethyl]-(3-pyridin-2-ylpropyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid is sourced from PubChem (CID 176799318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).