cis-(1R,3S)-3-[[5-[(2-cyclopropyl-1,3-oxazole-4-carbonyl)amino]-2-fluoro-4-[4-(2-methylphenyl)piperazin-1-yl]benzoyl]amino]cyclohexane-1-carboxylic acid

C32H36FN5O5 — CID 71667392

IUPACcis-(1R,3S)-3-[[5-[(2-cyclopropyl-1,3-oxazole-4-carbonyl)amino]-2-fluoro-4-[4-(2-methylphenyl)piperazin-1-yl]benzoyl]amino]cyclohexane-1-carboxylic acid
SMILESCc1ccccc1N1CCN(c2cc(F)c(C(=O)N[C@H]3CCC[C@@H](C(=O)O)C3)cc2NC(=O)c2coc(C3CC3)n2)CC1
InChIInChI=1S/C32H36FN5O5/c1-19-5-2-3-8-27(19)37-11-13-38(14-12-37)28-17-24(33)23(29(39)34-22-7-4-6-21(15-22)32(41)42)16-25(28)35-30(40)26-18-43-31(36-26)20-9-10-20/h2-3,5,8,16-18,20-22H,4,6-7,9-15H2,1H3,(H,34,39)(H,35,40)(H,41,42)/t21-,22+/m1/s1
InChIKeyGKCKZPVVUMMCMU-YADHBBJMSA-N
MW589.67 g/mol
LogP4.95
Rot. Bonds8

About cis-(1R,3S)-3-[[5-[(2-cyclopropyl-1,3-oxazole-4-carbonyl)amino]-2-fluoro-4-[4-(2-methylphenyl)piperazin-1-yl]benzoyl]amino]cyclohexane-1-carboxylic acid

cis-(1R,3S)-3-[[5-[(2-cyclopropyl-1,3-oxazole-4-carbonyl)amino]-2-fluoro-4-[4-(2-methylphenyl)piperazin-1-yl]benzoyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 71667392) has the molecular formula C32H36FN5O5 and a molecular weight of 589.67 g/mol. Its IUPAC name is cis-(1R,3S)-3-[[5-[(2-cyclopropyl-1,3-oxazole-4-carbonyl)amino]-2-fluoro-4-[4-(2-methylphenyl)piperazin-1-yl]benzoyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-[[5-[(2-cyclopropyl-1,3-oxazole-4-carbonyl)amino]-2-fluoro-4-[4-(2-methylphenyl)piperazin-1-yl]benzoyl]amino]cyclohexane-1-carboxylic acid
PubChem CID71667392
Molecular FormulaC32H36FN5O5
Molecular Weight589.67 g/mol
Exact Mass589.27
IUPAC Namecis-(1R,3S)-3-[[5-[(2-cyclopropyl-1,3-oxazole-4-carbonyl)amino]-2-fluoro-4-[4-(2-methylphenyl)piperazin-1-yl]benzoyl]amino]cyclohexane-1-carboxylic acid
SMILESCc1ccccc1N1CCN(c2cc(F)c(C(=O)N[C@H]3CCC[C@@H](C(=O)O)C3)cc2NC(=O)c2coc(C3CC3)n2)CC1
InChIInChI=1S/C32H36FN5O5/c1-19-5-2-3-8-27(19)37-11-13-38(14-12-37)28-17-24(33)23(29(39)34-22-7-4-6-21(15-22)32(41)42)16-25(28)35-30(40)26-18-43-31(36-26)20-9-10-20/h2-3,5,8,16-18,20-22H,4,6-7,9-15H2,1H3,(H,34,39)(H,35,40)(H,41,42)/t21-,22+/m1/s1
InChIKeyGKCKZPVVUMMCMU-YADHBBJMSA-N
XLogP4.95
TPSA128.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.67
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze cis-(1R,3S)-3-[[5-[(2-cyclopropyl-1,3-oxazole-4-carbonyl)amino]-2-fluoro-4-[4-(2-methylphenyl)piperazin-1-yl]benzoyl]amino]cyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[[5-[(2-cyclopropyl-1,3-oxazole-4-carbonyl)amino]-2-fluoro-4-[4-(2-methylphenyl)piperazin-1-yl]benzoyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-[[5-[(2-cyclopropyl-1,3-oxazole-4-carbonyl)amino]-2-fluoro-4-[4-(2-methylphenyl)piperazin-1-yl]benzoyl]amino]cyclohexane-1-carboxylic acid (CID 71667392) is cis-(1R,3S)-3-[[5-[(2-cyclopropyl-1,3-oxazole-4-carbonyl)amino]-2-fluoro-4-[4-(2-methylphenyl)piperazin-1-yl]benzoyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-[[5-[(2-cyclopropyl-1,3-oxazole-4-carbonyl)amino]-2-fluoro-4-[4-(2-methylphenyl)piperazin-1-yl]benzoyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-[[5-[(2-cyclopropyl-1,3-oxazole-4-carbonyl)amino]-2-fluoro-4-[4-(2-methylphenyl)piperazin-1-yl]benzoyl]amino]cyclohexane-1-carboxylic acid is Cc1ccccc1N1CCN(c2cc(F)c(C(=O)N[C@H]3CCC[C@@H](C(=O)O)C3)cc2NC(=O)c2coc(C3CC3)n2)CC1.
What is the InChIKey of cis-(1R,3S)-3-[[5-[(2-cyclopropyl-1,3-oxazole-4-carbonyl)amino]-2-fluoro-4-[4-(2-methylphenyl)piperazin-1-yl]benzoyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is GKCKZPVVUMMCMU-YADHBBJMSA-N. The full InChI is InChI=1S/C32H36FN5O5/c1-19-5-2-3-8-27(19)37-11-13-38(14-12-37)28-17-24(33)23(29(39)34-22-7-4-6-21(15-22)32(41)42)16-25(28)35-30(40)26-18-43-31(36-26)20-9-10-20/h2-3,5,8,16-18,20-22H,4,6-7,9-15H2,1H3,(H,34,39)(H,35,40)(H,41,42)/t21-,22+/m1/s1.
What are the key properties of cis-(1R,3S)-3-[[5-[(2-cyclopropyl-1,3-oxazole-4-carbonyl)amino]-2-fluoro-4-[4-(2-methylphenyl)piperazin-1-yl]benzoyl]amino]cyclohexane-1-carboxylic acid?
cis-(1R,3S)-3-[[5-[(2-cyclopropyl-1,3-oxazole-4-carbonyl)amino]-2-fluoro-4-[4-(2-methylphenyl)piperazin-1-yl]benzoyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 589.67 g/mol, XLogP of 4.95, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-[[5-[(2-cyclopropyl-1,3-oxazole-4-carbonyl)amino]-2-fluoro-4-[4-(2-methylphenyl)piperazin-1-yl]benzoyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 71667392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).