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

C32H37F3N4O2 — CID 57344318

IUPAC2-[[4-(1H-indol-3-yl)cyclohexyl]amino]-N,N-dimethyl-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetamide
SMILESCN(C)C(=O)C(NC1CCC(c2c[nH]c3ccccc23)CC1)C1CCN(C(=O)/C=C/c2cc(F)c(F)c(F)c2)CC1
InChIInChI=1S/C32H37F3N4O2/c1-38(2)32(41)31(37-23-10-8-21(9-11-23)25-19-36-28-6-4-3-5-24(25)28)22-13-15-39(16-14-22)29(40)12-7-20-17-26(33)30(35)27(34)18-20/h3-7,12,17-19,21-23,31,36-37H,8-11,13-16H2,1-2H3/b12-7+
InChIKeyFXQFHLWYGIPPLB-KPKJPENVSA-N
MW566.67 g/mol
LogP5.61
Rot. Bonds7

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

2-[[4-(1H-indol-3-yl)cyclohexyl]amino]-N,N-dimethyl-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetamide (PubChem CID 57344318) has the molecular formula C32H37F3N4O2 and a molecular weight of 566.67 g/mol. Its IUPAC name is 2-[[4-(1H-indol-3-yl)cyclohexyl]amino]-N,N-dimethyl-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,N-dimethyl-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetamide
PubChem CID57344318
Molecular FormulaC32H37F3N4O2
Molecular Weight566.67 g/mol
Exact Mass566.29
IUPAC Name2-[[4-(1H-indol-3-yl)cyclohexyl]amino]-N,N-dimethyl-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetamide
SMILESCN(C)C(=O)C(NC1CCC(c2c[nH]c3ccccc23)CC1)C1CCN(C(=O)/C=C/c2cc(F)c(F)c(F)c2)CC1
InChIInChI=1S/C32H37F3N4O2/c1-38(2)32(41)31(37-23-10-8-21(9-11-23)25-19-36-28-6-4-3-5-24(25)28)22-13-15-39(16-14-22)29(40)12-7-20-17-26(33)30(35)27(34)18-20/h3-7,12,17-19,21-23,31,36-37H,8-11,13-16H2,1-2H3/b12-7+
InChIKeyFXQFHLWYGIPPLB-KPKJPENVSA-N
XLogP5.61
TPSA68.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.67
LogP ≤ 55.61
H-Bond Donors ≤ 52
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,N-dimethyl-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,N-dimethyl-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetamide (CID 57344318) is 2-[[4-(1H-indol-3-yl)cyclohexyl]amino]-N,N-dimethyl-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,N-dimethyl-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,N-dimethyl-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetamide is CN(C)C(=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,N-dimethyl-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetamide?
The InChIKey is FXQFHLWYGIPPLB-KPKJPENVSA-N. The full InChI is InChI=1S/C32H37F3N4O2/c1-38(2)32(41)31(37-23-10-8-21(9-11-23)25-19-36-28-6-4-3-5-24(25)28)22-13-15-39(16-14-22)29(40)12-7-20-17-26(33)30(35)27(34)18-20/h3-7,12,17-19,21-23,31,36-37H,8-11,13-16H2,1-2H3/b12-7+.
What are the key properties of 2-[[4-(1H-indol-3-yl)cyclohexyl]amino]-N,N-dimethyl-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetamide?
2-[[4-(1H-indol-3-yl)cyclohexyl]amino]-N,N-dimethyl-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetamide has a molecular weight of 566.67 g/mol, XLogP of 5.61, 7 rotatable bonds, 2 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,N-dimethyl-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetamide is sourced from PubChem (CID 57344318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).