2-[[4-(1H-indol-3-yl)cyclohexyl]amino]-2-[1-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]piperidin-4-yl]acetamide

C31H35F3N4O3 — CID 57344221

IUPAC2-[[4-(1H-indol-3-yl)cyclohexyl]amino]-2-[1-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]piperidin-4-yl]acetamide
SMILESNC(=O)C(NC1CCC(c2c[nH]c3ccccc23)CC1)C1CCN(C(=O)/C=C/c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C31H35F3N4O3/c32-31(33,34)41-24-12-5-20(6-13-24)7-14-28(39)38-17-15-22(16-18-38)29(30(35)40)37-23-10-8-21(9-11-23)26-19-36-27-4-2-1-3-25(26)27/h1-7,12-14,19,21-23,29,36-37H,8-11,15-18H2,(H2,35,40)/b14-7+
InChIKeySTFZXNFAUSAZFQ-VGOFMYFVSA-N
MW568.64 g/mol
LogP5.49
Rot. Bonds8

About 2-[[4-(1H-indol-3-yl)cyclohexyl]amino]-2-[1-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]piperidin-4-yl]acetamide

2-[[4-(1H-indol-3-yl)cyclohexyl]amino]-2-[1-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]piperidin-4-yl]acetamide (PubChem CID 57344221) has the molecular formula C31H35F3N4O3 and a molecular weight of 568.64 g/mol. Its IUPAC name is 2-[[4-(1H-indol-3-yl)cyclohexyl]amino]-2-[1-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]piperidin-4-yl]acetamide.

Molecular Properties

Compound Name2-[[4-(1H-indol-3-yl)cyclohexyl]amino]-2-[1-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]piperidin-4-yl]acetamide
PubChem CID57344221
Molecular FormulaC31H35F3N4O3
Molecular Weight568.64 g/mol
Exact Mass568.27
IUPAC Name2-[[4-(1H-indol-3-yl)cyclohexyl]amino]-2-[1-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]piperidin-4-yl]acetamide
SMILESNC(=O)C(NC1CCC(c2c[nH]c3ccccc23)CC1)C1CCN(C(=O)/C=C/c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C31H35F3N4O3/c32-31(33,34)41-24-12-5-20(6-13-24)7-14-28(39)38-17-15-22(16-18-38)29(30(35)40)37-23-10-8-21(9-11-23)26-19-36-27-4-2-1-3-25(26)27/h1-7,12-14,19,21-23,29,36-37H,8-11,15-18H2,(H2,35,40)/b14-7+
InChIKeySTFZXNFAUSAZFQ-VGOFMYFVSA-N
XLogP5.49
TPSA100.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.64
LogP ≤ 55.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Lanepitant
CID 3086681
Seglitide
CID 5311430
N-[(R)-1-{[Acetyl-(2-methoxy-benzyl)-amino]-methyl}-2-(1H-indol-3-yl)-ethyl]-2-(4-cyclohexyl-piperazin-1-yl)-acetamide
CID 9850771
Cyt-1010
CID 44129692
GR 46611
CID 6160690
c[L-Tyr(OMe)-D-pro-L-Phe-D-trp]
CID 44583387
c[L-Phe-D-pro-L-Tyr(OMe)-D-trp]
CID 44583388
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(4-methoxyphenyl)-1H-indol-3-yl]ethane-1,2-dione
CID 507829
N-[(R)-1-{[Acetyl-(2-methoxy-benzyl)-amino]-methyl}-2-(1H-indol-3-yl)-ethyl]-2-(4-phenyl-piperazin-1-yl)-acetamide
CID 9829083
N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-ethoxyanilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-phenylpiperidine-1-carboxamide
CID 9959983
3-{4-[4-(4-Methoxy-phenyl)-piperazin-1-yl]-butyl}-1H-indole-5-carboxylic acid amide
CID 9978693
N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-ethoxyanilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluorophenyl)piperazine-1-carboxamide
CID 10054314

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1H-indol-3-yl)cyclohexyl]amino]-2-[1-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]piperidin-4-yl]acetamide?
The IUPAC name of 2-[[4-(1H-indol-3-yl)cyclohexyl]amino]-2-[1-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]piperidin-4-yl]acetamide (CID 57344221) is 2-[[4-(1H-indol-3-yl)cyclohexyl]amino]-2-[1-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]piperidin-4-yl]acetamide.
What is the SMILES notation for 2-[[4-(1H-indol-3-yl)cyclohexyl]amino]-2-[1-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]piperidin-4-yl]acetamide?
The canonical SMILES for 2-[[4-(1H-indol-3-yl)cyclohexyl]amino]-2-[1-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]piperidin-4-yl]acetamide is NC(=O)C(NC1CCC(c2c[nH]c3ccccc23)CC1)C1CCN(C(=O)/C=C/c2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of 2-[[4-(1H-indol-3-yl)cyclohexyl]amino]-2-[1-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]piperidin-4-yl]acetamide?
The InChIKey is STFZXNFAUSAZFQ-VGOFMYFVSA-N. The full InChI is InChI=1S/C31H35F3N4O3/c32-31(33,34)41-24-12-5-20(6-13-24)7-14-28(39)38-17-15-22(16-18-38)29(30(35)40)37-23-10-8-21(9-11-23)26-19-36-27-4-2-1-3-25(26)27/h1-7,12-14,19,21-23,29,36-37H,8-11,15-18H2,(H2,35,40)/b14-7+.
What are the key properties of 2-[[4-(1H-indol-3-yl)cyclohexyl]amino]-2-[1-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]piperidin-4-yl]acetamide?
2-[[4-(1H-indol-3-yl)cyclohexyl]amino]-2-[1-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]piperidin-4-yl]acetamide has a molecular weight of 568.64 g/mol, XLogP of 5.49, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1H-indol-3-yl)cyclohexyl]amino]-2-[1-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]piperidin-4-yl]acetamide is sourced from PubChem (CID 57344221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).