4-[4-[3-fluoro-4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]piperazine-1-carbonyl]cyclohexane-1-carboxylic acid

C29H28F4N4O5 — CID 25121474

IUPAC4-[4-[3-fluoro-4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
SMILESO=C(Nc1ccc(N2CCN(C(=O)C3CCC(C(=O)O)CC3)CC2)cc1F)c1nc(-c2ccccc2)oc1C(F)(F)F
InChIInChI=1S/C29H28F4N4O5/c30-21-16-20(36-12-14-37(15-13-36)27(39)18-6-8-19(9-7-18)28(40)41)10-11-22(21)34-25(38)23-24(29(31,32)33)42-26(35-23)17-4-2-1-3-5-17/h1-5,10-11,16,18-19H,6-9,12-15H2,(H,34,38)(H,40,41)
InChIKeyKMNYYEXPRMKYIH-UHFFFAOYSA-N
MW588.56 g/mol
LogP5.29
Rot. Bonds6

About 4-[4-[3-fluoro-4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]piperazine-1-carbonyl]cyclohexane-1-carboxylic acid

4-[4-[3-fluoro-4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]piperazine-1-carbonyl]cyclohexane-1-carboxylic acid (PubChem CID 25121474) has the molecular formula C29H28F4N4O5 and a molecular weight of 588.56 g/mol. Its IUPAC name is 4-[4-[3-fluoro-4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]piperazine-1-carbonyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[3-fluoro-4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
PubChem CID25121474
Molecular FormulaC29H28F4N4O5
Molecular Weight588.56 g/mol
Exact Mass588.20
IUPAC Name4-[4-[3-fluoro-4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
SMILESO=C(Nc1ccc(N2CCN(C(=O)C3CCC(C(=O)O)CC3)CC2)cc1F)c1nc(-c2ccccc2)oc1C(F)(F)F
InChIInChI=1S/C29H28F4N4O5/c30-21-16-20(36-12-14-37(15-13-36)27(39)18-6-8-19(9-7-18)28(40)41)10-11-22(21)34-25(38)23-24(29(31,32)33)42-26(35-23)17-4-2-1-3-5-17/h1-5,10-11,16,18-19H,6-9,12-15H2,(H,34,38)(H,40,41)
InChIKeyKMNYYEXPRMKYIH-UHFFFAOYSA-N
XLogP5.29
TPSA115.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.56
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

cis-(1R,3S)-3-[4-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 25119014
4-[4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperidine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 52937057
N-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]phenyl]-2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide
CID 52936954
trans-(1R,2R)-2-[4-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]-1,4-diazepane-1-carbonyl]cyclopentane-1-carboxylic acid;hydrochloride
CID 44628950
methyl 2-[4-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]piperazine-1-carbonyl]cyclopentane-1-carboxylate
CID 66738337
N-[4-[1-(3,4-dihydroxycyclopentanecarbonyl)piperidin-4-yl]phenyl]-2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide
CID 66738193
4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]pyrimidin-2-yl]piperazine-1-carboxylic acid
CID 68722290
2,2-diethyl-4-oxo-4-[4-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]-1,4-diazepan-1-yl]butanoic acid
CID 59185680
trans-(1S,2S)-2-[3-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]anilino]pyrrolidine-1-carbonyl]cyclopentane-1-carboxylic acid
CID 66738756
N-[5-[(3S)-3-methoxypyrrolidin-1-yl]-2-pyridinyl]-2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide
CID 59301365
4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-N-(2,4-difluorophenyl)benzamide
CID 110426763
4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-N-(2-fluorophenyl)benzamide
CID 110420258

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-fluoro-4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]piperazine-1-carbonyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[4-[3-fluoro-4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]piperazine-1-carbonyl]cyclohexane-1-carboxylic acid (CID 25121474) is 4-[4-[3-fluoro-4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]piperazine-1-carbonyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[4-[3-fluoro-4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]piperazine-1-carbonyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[4-[3-fluoro-4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]piperazine-1-carbonyl]cyclohexane-1-carboxylic acid is O=C(Nc1ccc(N2CCN(C(=O)C3CCC(C(=O)O)CC3)CC2)cc1F)c1nc(-c2ccccc2)oc1C(F)(F)F.
What is the InChIKey of 4-[4-[3-fluoro-4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]piperazine-1-carbonyl]cyclohexane-1-carboxylic acid?
The InChIKey is KMNYYEXPRMKYIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F4N4O5/c30-21-16-20(36-12-14-37(15-13-36)27(39)18-6-8-19(9-7-18)28(40)41)10-11-22(21)34-25(38)23-24(29(31,32)33)42-26(35-23)17-4-2-1-3-5-17/h1-5,10-11,16,18-19H,6-9,12-15H2,(H,34,38)(H,40,41).
What are the key properties of 4-[4-[3-fluoro-4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]piperazine-1-carbonyl]cyclohexane-1-carboxylic acid?
4-[4-[3-fluoro-4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]piperazine-1-carbonyl]cyclohexane-1-carboxylic acid has a molecular weight of 588.56 g/mol, XLogP of 5.29, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-fluoro-4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]piperazine-1-carbonyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 25121474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).