4-[[N-[(1S,2S,3S)-3-ethyl-2,4,4-trimethylcyclohexyl]-C-[(3S)-3-methylpiperazin-1-yl]carbonimidoyl]amino]-N-[2-(2-fluoro-4-methylphenyl)ethyl]benzamide

C33H48FN5O — CID 58154352

IUPAC4-[[N-[(1S,2S,3S)-3-ethyl-2,4,4-trimethylcyclohexyl]-C-[(3S)-3-methylpiperazin-1-yl]carbonimidoyl]amino]-N-[2-(2-fluoro-4-methylphenyl)ethyl]benzamide
SMILESCC[C@H]1[C@H](C)[C@@H](/N=C(\Nc2ccc(C(=O)NCCc3ccc(C)cc3F)cc2)N2CCN[C@@H](C)C2)CCC1(C)C
InChIInChI=1S/C33H48FN5O/c1-7-28-24(4)30(14-16-33(28,5)6)38-32(39-19-18-35-23(3)21-39)37-27-12-10-26(11-13-27)31(40)36-17-15-25-9-8-22(2)20-29(25)34/h8-13,20,23-24,28,30,35H,7,14-19,21H2,1-6H3,(H,36,40)(H,37,38)/t23-,24-,28-,30-/m0/s1
InChIKeyHSPGETIYFXFPQI-MDQQPNHYSA-N
MW549.78 g/mol
LogP6.02
Rot. Bonds7

About 4-[[N-[(1S,2S,3S)-3-ethyl-2,4,4-trimethylcyclohexyl]-C-[(3S)-3-methylpiperazin-1-yl]carbonimidoyl]amino]-N-[2-(2-fluoro-4-methylphenyl)ethyl]benzamide

4-[[N-[(1S,2S,3S)-3-ethyl-2,4,4-trimethylcyclohexyl]-C-[(3S)-3-methylpiperazin-1-yl]carbonimidoyl]amino]-N-[2-(2-fluoro-4-methylphenyl)ethyl]benzamide (PubChem CID 58154352) has the molecular formula C33H48FN5O and a molecular weight of 549.78 g/mol. Its IUPAC name is 4-[[N-[(1S,2S,3S)-3-ethyl-2,4,4-trimethylcyclohexyl]-C-[(3S)-3-methylpiperazin-1-yl]carbonimidoyl]amino]-N-[2-(2-fluoro-4-methylphenyl)ethyl]benzamide.

Molecular Properties

Compound Name4-[[N-[(1S,2S,3S)-3-ethyl-2,4,4-trimethylcyclohexyl]-C-[(3S)-3-methylpiperazin-1-yl]carbonimidoyl]amino]-N-[2-(2-fluoro-4-methylphenyl)ethyl]benzamide
PubChem CID58154352
Molecular FormulaC33H48FN5O
Molecular Weight549.78 g/mol
Exact Mass549.38
IUPAC Name4-[[N-[(1S,2S,3S)-3-ethyl-2,4,4-trimethylcyclohexyl]-C-[(3S)-3-methylpiperazin-1-yl]carbonimidoyl]amino]-N-[2-(2-fluoro-4-methylphenyl)ethyl]benzamide
SMILESCC[C@H]1[C@H](C)[C@@H](/N=C(\Nc2ccc(C(=O)NCCc3ccc(C)cc3F)cc2)N2CCN[C@@H](C)C2)CCC1(C)C
InChIInChI=1S/C33H48FN5O/c1-7-28-24(4)30(14-16-33(28,5)6)38-32(39-19-18-35-23(3)21-39)37-27-12-10-26(11-13-27)31(40)36-17-15-25-9-8-22(2)20-29(25)34/h8-13,20,23-24,28,30,35H,7,14-19,21H2,1-6H3,(H,36,40)(H,37,38)/t23-,24-,28-,30-/m0/s1
InChIKeyHSPGETIYFXFPQI-MDQQPNHYSA-N
XLogP6.02
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.78
LogP ≤ 56.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[N-[(1S,2S,3S)-3-ethyl-2,4,4-trimethylcyclohexyl]-C-[(3S)-3-methylpiperazin-1-yl]carbonimidoyl]amino]-N-[2-(2-fluoro-4-methylphenyl)ethyl]benzamide?
The IUPAC name of 4-[[N-[(1S,2S,3S)-3-ethyl-2,4,4-trimethylcyclohexyl]-C-[(3S)-3-methylpiperazin-1-yl]carbonimidoyl]amino]-N-[2-(2-fluoro-4-methylphenyl)ethyl]benzamide (CID 58154352) is 4-[[N-[(1S,2S,3S)-3-ethyl-2,4,4-trimethylcyclohexyl]-C-[(3S)-3-methylpiperazin-1-yl]carbonimidoyl]amino]-N-[2-(2-fluoro-4-methylphenyl)ethyl]benzamide.
What is the SMILES notation for 4-[[N-[(1S,2S,3S)-3-ethyl-2,4,4-trimethylcyclohexyl]-C-[(3S)-3-methylpiperazin-1-yl]carbonimidoyl]amino]-N-[2-(2-fluoro-4-methylphenyl)ethyl]benzamide?
The canonical SMILES for 4-[[N-[(1S,2S,3S)-3-ethyl-2,4,4-trimethylcyclohexyl]-C-[(3S)-3-methylpiperazin-1-yl]carbonimidoyl]amino]-N-[2-(2-fluoro-4-methylphenyl)ethyl]benzamide is CC[C@H]1[C@H](C)[C@@H](/N=C(\Nc2ccc(C(=O)NCCc3ccc(C)cc3F)cc2)N2CCN[C@@H](C)C2)CCC1(C)C.
What is the InChIKey of 4-[[N-[(1S,2S,3S)-3-ethyl-2,4,4-trimethylcyclohexyl]-C-[(3S)-3-methylpiperazin-1-yl]carbonimidoyl]amino]-N-[2-(2-fluoro-4-methylphenyl)ethyl]benzamide?
The InChIKey is HSPGETIYFXFPQI-MDQQPNHYSA-N. The full InChI is InChI=1S/C33H48FN5O/c1-7-28-24(4)30(14-16-33(28,5)6)38-32(39-19-18-35-23(3)21-39)37-27-12-10-26(11-13-27)31(40)36-17-15-25-9-8-22(2)20-29(25)34/h8-13,20,23-24,28,30,35H,7,14-19,21H2,1-6H3,(H,36,40)(H,37,38)/t23-,24-,28-,30-/m0/s1.
What are the key properties of 4-[[N-[(1S,2S,3S)-3-ethyl-2,4,4-trimethylcyclohexyl]-C-[(3S)-3-methylpiperazin-1-yl]carbonimidoyl]amino]-N-[2-(2-fluoro-4-methylphenyl)ethyl]benzamide?
4-[[N-[(1S,2S,3S)-3-ethyl-2,4,4-trimethylcyclohexyl]-C-[(3S)-3-methylpiperazin-1-yl]carbonimidoyl]amino]-N-[2-(2-fluoro-4-methylphenyl)ethyl]benzamide has a molecular weight of 549.78 g/mol, XLogP of 6.02, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[N-[(1S,2S,3S)-3-ethyl-2,4,4-trimethylcyclohexyl]-C-[(3S)-3-methylpiperazin-1-yl]carbonimidoyl]amino]-N-[2-(2-fluoro-4-methylphenyl)ethyl]benzamide is sourced from PubChem (CID 58154352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).