1-[4-[4-[4-[4-(3-fluorophenyl)butan-2-ylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

C30H29FN2O3 — CID 51351856

IUPAC1-[4-[4-[4-[4-(3-fluorophenyl)butan-2-ylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1NC(C)CCc1cccc(F)c1
InChIInChI=1S/C30H29FN2O3/c1-19(6-7-21-4-3-5-26(31)18-21)32-27-20(2)33-36-28(27)24-10-8-22(9-11-24)23-12-14-25(15-13-23)30(16-17-30)29(34)35/h3-5,8-15,18-19,32H,6-7,16-17H2,1-2H3,(H,34,35)
InChIKeyLINBADUJZRVDTM-UHFFFAOYSA-N
MW484.57 g/mol
LogP7.01
Rot. Bonds9

About 1-[4-[4-[4-[4-(3-fluorophenyl)butan-2-ylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

1-[4-[4-[4-[4-(3-fluorophenyl)butan-2-ylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 51351856) has the molecular formula C30H29FN2O3 and a molecular weight of 484.57 g/mol. Its IUPAC name is 1-[4-[4-[4-[4-(3-fluorophenyl)butan-2-ylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[4-[4-[4-(3-fluorophenyl)butan-2-ylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID51351856
Molecular FormulaC30H29FN2O3
Molecular Weight484.57 g/mol
Exact Mass484.22
IUPAC Name1-[4-[4-[4-[4-(3-fluorophenyl)butan-2-ylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1NC(C)CCc1cccc(F)c1
InChIInChI=1S/C30H29FN2O3/c1-19(6-7-21-4-3-5-26(31)18-21)32-27-20(2)33-36-28(27)24-10-8-22(9-11-24)23-12-14-25(15-13-23)30(16-17-30)29(34)35/h3-5,8-15,18-19,32H,6-7,16-17H2,1-2H3,(H,34,35)
InChIKeyLINBADUJZRVDTM-UHFFFAOYSA-N
XLogP7.01
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.57
LogP ≤ 57.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Bms-986020
CID 49792850
2-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid
CID 46213949
1-[4-[4-(4-Amino-3-methyl-1,2-oxazol-5-yl)phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 67974959
4-[[[3-[2-Chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazol-4-yl]amino]methyl]benzoic acid
CID 154649067
1-{4'-[3-Methyl-4-((S)-1-phenyl-ethoxycarbonylamino)-isoxazol-5-yl]-biphenyl-4-yl}-cyclopropanecarboxylic acid
CID 49838688
2-[4-[4-[4-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]-2-methylphenyl]phenyl]propanoic acid
CID 46238792
2-[4-[4-[4-[[(1S)-1-(2-fluorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid
CID 46238793
2-[4-[4-[4-[1-(2,3-Difluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid
CID 46238794
2-[4-[4-[4-[1-(2,4-Difluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid
CID 46238897
2-[4-[4-[4-[1-(2,5-Difluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid
CID 46238899
2-[4-[4-[4-[1-(2,6-Difluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid
CID 46238900
(4'-{3-Methyl-4-[1-(2-trifluoromethyl-phenyl)-ethoxycarbonylamino]-isoxazol-5-yl}-biphenyl-4-yl)-acetic acid
CID 46239695

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-[4-(3-fluorophenyl)butan-2-ylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[4-[4-[4-(3-fluorophenyl)butan-2-ylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 51351856) is 1-[4-[4-[4-[4-(3-fluorophenyl)butan-2-ylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[4-[4-[4-(3-fluorophenyl)butan-2-ylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[4-[4-[4-(3-fluorophenyl)butan-2-ylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is Cc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1NC(C)CCc1cccc(F)c1.
What is the InChIKey of 1-[4-[4-[4-[4-(3-fluorophenyl)butan-2-ylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is LINBADUJZRVDTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN2O3/c1-19(6-7-21-4-3-5-26(31)18-21)32-27-20(2)33-36-28(27)24-10-8-22(9-11-24)23-12-14-25(15-13-23)30(16-17-30)29(34)35/h3-5,8-15,18-19,32H,6-7,16-17H2,1-2H3,(H,34,35).
What are the key properties of 1-[4-[4-[4-[4-(3-fluorophenyl)butan-2-ylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
1-[4-[4-[4-[4-(3-fluorophenyl)butan-2-ylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 484.57 g/mol, XLogP of 7.01, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[4-[4-(3-fluorophenyl)butan-2-ylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 51351856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).