cis-ethyl (1R,2S)-2-[[4-[5-amino-3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoyl]amino]cyclohexane-1-carboxylate

C26H27F3N4O3 — CID 44763267

IUPACcis-ethyl (1R,2S)-2-[[4-[5-amino-3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoyl]amino]cyclohexane-1-carboxylate
SMILESCCOC(=O)[C@@H]1CCCC[C@@H]1NC(=O)c1ccc(-n2nc(-c3cccc(C(F)(F)F)c3)cc2N)cc1
InChIInChI=1S/C26H27F3N4O3/c1-2-36-25(35)20-8-3-4-9-21(20)31-24(34)16-10-12-19(13-11-16)33-23(30)15-22(32-33)17-6-5-7-18(14-17)26(27,28)29/h5-7,10-15,20-21H,2-4,8-9,30H2,1H3,(H,31,34)/t20-,21+/m1/s1
InChIKeySKENKBDRRDAHNF-RTWAWAEBSA-N
MW500.52 g/mol
LogP4.99
Rot. Bonds6

About cis-ethyl (1R,2S)-2-[[4-[5-amino-3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoyl]amino]cyclohexane-1-carboxylate

cis-ethyl (1R,2S)-2-[[4-[5-amino-3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoyl]amino]cyclohexane-1-carboxylate (PubChem CID 44763267) has the molecular formula C26H27F3N4O3 and a molecular weight of 500.52 g/mol. Its IUPAC name is cis-ethyl (1R,2S)-2-[[4-[5-amino-3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoyl]amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-ethyl (1R,2S)-2-[[4-[5-amino-3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoyl]amino]cyclohexane-1-carboxylate
PubChem CID44763267
Molecular FormulaC26H27F3N4O3
Molecular Weight500.52 g/mol
Exact Mass500.20
IUPAC Namecis-ethyl (1R,2S)-2-[[4-[5-amino-3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoyl]amino]cyclohexane-1-carboxylate
SMILESCCOC(=O)[C@@H]1CCCC[C@@H]1NC(=O)c1ccc(-n2nc(-c3cccc(C(F)(F)F)c3)cc2N)cc1
InChIInChI=1S/C26H27F3N4O3/c1-2-36-25(35)20-8-3-4-9-21(20)31-24(34)16-10-12-19(13-11-16)33-23(30)15-22(32-33)17-6-5-7-18(14-17)26(27,28)29/h5-7,10-15,20-21H,2-4,8-9,30H2,1H3,(H,31,34)/t20-,21+/m1/s1
InChIKeySKENKBDRRDAHNF-RTWAWAEBSA-N
XLogP4.99
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.52
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of cis-ethyl (1R,2S)-2-[[4-[5-amino-3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoyl]amino]cyclohexane-1-carboxylate?
The IUPAC name of cis-ethyl (1R,2S)-2-[[4-[5-amino-3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoyl]amino]cyclohexane-1-carboxylate (CID 44763267) is cis-ethyl (1R,2S)-2-[[4-[5-amino-3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoyl]amino]cyclohexane-1-carboxylate.
What is the SMILES notation for cis-ethyl (1R,2S)-2-[[4-[5-amino-3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoyl]amino]cyclohexane-1-carboxylate?
The canonical SMILES for cis-ethyl (1R,2S)-2-[[4-[5-amino-3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoyl]amino]cyclohexane-1-carboxylate is CCOC(=O)[C@@H]1CCCC[C@@H]1NC(=O)c1ccc(-n2nc(-c3cccc(C(F)(F)F)c3)cc2N)cc1.
What is the InChIKey of cis-ethyl (1R,2S)-2-[[4-[5-amino-3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoyl]amino]cyclohexane-1-carboxylate?
The InChIKey is SKENKBDRRDAHNF-RTWAWAEBSA-N. The full InChI is InChI=1S/C26H27F3N4O3/c1-2-36-25(35)20-8-3-4-9-21(20)31-24(34)16-10-12-19(13-11-16)33-23(30)15-22(32-33)17-6-5-7-18(14-17)26(27,28)29/h5-7,10-15,20-21H,2-4,8-9,30H2,1H3,(H,31,34)/t20-,21+/m1/s1.
What are the key properties of cis-ethyl (1R,2S)-2-[[4-[5-amino-3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoyl]amino]cyclohexane-1-carboxylate?
cis-ethyl (1R,2S)-2-[[4-[5-amino-3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoyl]amino]cyclohexane-1-carboxylate has a molecular weight of 500.52 g/mol, XLogP of 4.99, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-ethyl (1R,2S)-2-[[4-[5-amino-3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoyl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 44763267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).