N-[5-[5-(cyclohexylcarbamoyl)-2-fluorophenyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide

C33H41F4N5O3 — CID 163199850

IUPACN-[5-[5-(cyclohexylcarbamoyl)-2-fluorophenyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide
SMILESC[C@@H]1CN(c2ccc(-c3cc(C(=O)NC4CCCCC4)ccc3F)cc2NC(=O)C2CNC(=O)CC2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C33H41F4N5O3/c1-19-17-42(18-20(2)41(19)3)29-12-10-21(14-28(29)40-32(45)25-16-38-30(43)15-26(25)33(35,36)37)24-13-22(9-11-27(24)34)31(44)39-23-7-5-4-6-8-23/h9-14,19-20,23,25-26H,4-8,15-18H2,1-3H3,(H,38,43)(H,39,44)(H,40,45)/t19-,20+,25?,26?
InChIKeyCXZRNWBWZCIEMK-ADXLDGDMSA-N
MW631.72 g/mol
LogP5.34
Rot. Bonds6

About N-[5-[5-(cyclohexylcarbamoyl)-2-fluorophenyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide

N-[5-[5-(cyclohexylcarbamoyl)-2-fluorophenyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide (PubChem CID 163199850) has the molecular formula C33H41F4N5O3 and a molecular weight of 631.72 g/mol. Its IUPAC name is N-[5-[5-(cyclohexylcarbamoyl)-2-fluorophenyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[5-[5-(cyclohexylcarbamoyl)-2-fluorophenyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide
PubChem CID163199850
Molecular FormulaC33H41F4N5O3
Molecular Weight631.72 g/mol
Exact Mass631.31
IUPAC NameN-[5-[5-(cyclohexylcarbamoyl)-2-fluorophenyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide
SMILESC[C@@H]1CN(c2ccc(-c3cc(C(=O)NC4CCCCC4)ccc3F)cc2NC(=O)C2CNC(=O)CC2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C33H41F4N5O3/c1-19-17-42(18-20(2)41(19)3)29-12-10-21(14-28(29)40-32(45)25-16-38-30(43)15-26(25)33(35,36)37)24-13-22(9-11-27(24)34)31(44)39-23-7-5-4-6-8-23/h9-14,19-20,23,25-26H,4-8,15-18H2,1-3H3,(H,38,43)(H,39,44)(H,40,45)/t19-,20+,25?,26?
InChIKeyCXZRNWBWZCIEMK-ADXLDGDMSA-N
XLogP5.34
TPSA93.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.72
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[5-[5-(cyclohexylcarbamoyl)-2-fluorophenyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[5-(cyclohexylcarbamoyl)-2-fluorophenyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide?
The IUPAC name of N-[5-[5-(cyclohexylcarbamoyl)-2-fluorophenyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide (CID 163199850) is N-[5-[5-(cyclohexylcarbamoyl)-2-fluorophenyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide.
What is the SMILES notation for N-[5-[5-(cyclohexylcarbamoyl)-2-fluorophenyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide?
The canonical SMILES for N-[5-[5-(cyclohexylcarbamoyl)-2-fluorophenyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide is C[C@@H]1CN(c2ccc(-c3cc(C(=O)NC4CCCCC4)ccc3F)cc2NC(=O)C2CNC(=O)CC2C(F)(F)F)C[C@H](C)N1C.
What is the InChIKey of N-[5-[5-(cyclohexylcarbamoyl)-2-fluorophenyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide?
The InChIKey is CXZRNWBWZCIEMK-ADXLDGDMSA-N. The full InChI is InChI=1S/C33H41F4N5O3/c1-19-17-42(18-20(2)41(19)3)29-12-10-21(14-28(29)40-32(45)25-16-38-30(43)15-26(25)33(35,36)37)24-13-22(9-11-27(24)34)31(44)39-23-7-5-4-6-8-23/h9-14,19-20,23,25-26H,4-8,15-18H2,1-3H3,(H,38,43)(H,39,44)(H,40,45)/t19-,20+,25?,26?.
What are the key properties of N-[5-[5-(cyclohexylcarbamoyl)-2-fluorophenyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide?
N-[5-[5-(cyclohexylcarbamoyl)-2-fluorophenyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide has a molecular weight of 631.72 g/mol, XLogP of 5.34, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[5-(cyclohexylcarbamoyl)-2-fluorophenyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide is sourced from PubChem (CID 163199850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).