2-[[4-(1H-indol-3-yl)cyclohexyl]amino]-N-methyl-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetamide

C31H35F3N4O2 — CID 57344317

IUPAC2-[[4-(1H-indol-3-yl)cyclohexyl]amino]-N-methyl-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetamide
SMILESCNC(=O)C(NC1CCC(c2c[nH]c3ccccc23)CC1)C1CCN(C(=O)/C=C/c2cc(F)c(F)c(F)c2)CC1
InChIInChI=1S/C31H35F3N4O2/c1-35-31(40)30(37-22-9-7-20(8-10-22)24-18-36-27-5-3-2-4-23(24)27)21-12-14-38(15-13-21)28(39)11-6-19-16-25(32)29(34)26(33)17-19/h2-6,11,16-18,20-22,30,36-37H,7-10,12-15H2,1H3,(H,35,40)/b11-6+
InChIKeyAZVSLUBBYSIRII-IZZDOVSWSA-N
MW552.64 g/mol
LogP5.27
Rot. Bonds7

About 2-[[4-(1H-indol-3-yl)cyclohexyl]amino]-N-methyl-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetamide

2-[[4-(1H-indol-3-yl)cyclohexyl]amino]-N-methyl-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetamide (PubChem CID 57344317) has the molecular formula C31H35F3N4O2 and a molecular weight of 552.64 g/mol. Its IUPAC name is 2-[[4-(1H-indol-3-yl)cyclohexyl]amino]-N-methyl-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetamide.

Molecular Properties

Compound Name2-[[4-(1H-indol-3-yl)cyclohexyl]amino]-N-methyl-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetamide
PubChem CID57344317
Molecular FormulaC31H35F3N4O2
Molecular Weight552.64 g/mol
Exact Mass552.27
IUPAC Name2-[[4-(1H-indol-3-yl)cyclohexyl]amino]-N-methyl-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetamide
SMILESCNC(=O)C(NC1CCC(c2c[nH]c3ccccc23)CC1)C1CCN(C(=O)/C=C/c2cc(F)c(F)c(F)c2)CC1
InChIInChI=1S/C31H35F3N4O2/c1-35-31(40)30(37-22-9-7-20(8-10-22)24-18-36-27-5-3-2-4-23(24)27)21-12-14-38(15-13-21)28(39)11-6-19-16-25(32)29(34)26(33)17-19/h2-6,11,16-18,20-22,30,36-37H,7-10,12-15H2,1H3,(H,35,40)/b11-6+
InChIKeyAZVSLUBBYSIRII-IZZDOVSWSA-N
XLogP5.27
TPSA77.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.64
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1H-indol-3-yl)cyclohexyl]amino]-N-methyl-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetamide?
The IUPAC name of 2-[[4-(1H-indol-3-yl)cyclohexyl]amino]-N-methyl-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetamide (CID 57344317) is 2-[[4-(1H-indol-3-yl)cyclohexyl]amino]-N-methyl-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetamide.
What is the SMILES notation for 2-[[4-(1H-indol-3-yl)cyclohexyl]amino]-N-methyl-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetamide?
The canonical SMILES for 2-[[4-(1H-indol-3-yl)cyclohexyl]amino]-N-methyl-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetamide is CNC(=O)C(NC1CCC(c2c[nH]c3ccccc23)CC1)C1CCN(C(=O)/C=C/c2cc(F)c(F)c(F)c2)CC1.
What is the InChIKey of 2-[[4-(1H-indol-3-yl)cyclohexyl]amino]-N-methyl-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetamide?
The InChIKey is AZVSLUBBYSIRII-IZZDOVSWSA-N. The full InChI is InChI=1S/C31H35F3N4O2/c1-35-31(40)30(37-22-9-7-20(8-10-22)24-18-36-27-5-3-2-4-23(24)27)21-12-14-38(15-13-21)28(39)11-6-19-16-25(32)29(34)26(33)17-19/h2-6,11,16-18,20-22,30,36-37H,7-10,12-15H2,1H3,(H,35,40)/b11-6+.
What are the key properties of 2-[[4-(1H-indol-3-yl)cyclohexyl]amino]-N-methyl-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetamide?
2-[[4-(1H-indol-3-yl)cyclohexyl]amino]-N-methyl-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetamide has a molecular weight of 552.64 g/mol, XLogP of 5.27, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1H-indol-3-yl)cyclohexyl]amino]-N-methyl-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetamide is sourced from PubChem (CID 57344317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).