N-cyclohexyl-2-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N-methyl-1,3-thiazole-4-carboxamide

C31H36F4N6O3S — CID 164608107

IUPACN-cyclohexyl-2-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N-methyl-1,3-thiazole-4-carboxamide
SMILESC[C@@H]1CN(c2cc(F)c(-c3nc(C(=O)N(C)C4CCCCC4)cs3)cc2NC(=O)C2C=NC(=O)C=C2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C31H36F4N6O3S/c1-17-14-41(15-18(2)39(17)3)26-12-23(32)20(29-38-25(16-45-29)30(44)40(4)19-8-6-5-7-9-19)10-24(26)37-28(43)21-13-36-27(42)11-22(21)31(33,34)35/h10-13,16-19,21H,5-9,14-15H2,1-4H3,(H,37,43)/t17-,18+,21?
InChIKeyUORMEHLSZMYADU-HTZLVSCSSA-N
MW648.73 g/mol
LogP5.54
Rot. Bonds6

About N-cyclohexyl-2-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N-methyl-1,3-thiazole-4-carboxamide

N-cyclohexyl-2-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N-methyl-1,3-thiazole-4-carboxamide (PubChem CID 164608107) has the molecular formula C31H36F4N6O3S and a molecular weight of 648.73 g/mol. Its IUPAC name is N-cyclohexyl-2-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N-methyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N-methyl-1,3-thiazole-4-carboxamide
PubChem CID164608107
Molecular FormulaC31H36F4N6O3S
Molecular Weight648.73 g/mol
Exact Mass648.25
IUPAC NameN-cyclohexyl-2-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N-methyl-1,3-thiazole-4-carboxamide
SMILESC[C@@H]1CN(c2cc(F)c(-c3nc(C(=O)N(C)C4CCCCC4)cs3)cc2NC(=O)C2C=NC(=O)C=C2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C31H36F4N6O3S/c1-17-14-41(15-18(2)39(17)3)26-12-23(32)20(29-38-25(16-45-29)30(44)40(4)19-8-6-5-7-9-19)10-24(26)37-28(43)21-13-36-27(42)11-22(21)31(33,34)35/h10-13,16-19,21H,5-9,14-15H2,1-4H3,(H,37,43)/t17-,18+,21?
InChIKeyUORMEHLSZMYADU-HTZLVSCSSA-N
XLogP5.54
TPSA98.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.73
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-cyclohexyl-2-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N-methyl-1,3-thiazole-4-carboxamide with MolForge

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Related Compounds

2-{[3-(2-methyl-1,3-thiazol-4-yl)phenyl]amino}-N-[2-(morpholin-4-yl)-5-(trifluoromethyl)phenyl]propanamide
CID 16313215
2-Phenyl-N-[2-(1-piperazinyl)phenyl]-4-thiazolecarboxamide
CID 25094945
2-[4-(dimethylamino)phenyl]-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide
CID 25095481
[4-[3-(Trifluoromethyl)phenyl]piperazin-1-yl]-[2-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]-1,3-thiazol-4-yl]methanone
CID 44433780
US11319299, Example 532
CID 164608130
N-(3-fluorophenyl)-4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidine-1-carboxamide
CID 16042387
N-(2-(4-(thiazol-4-ylmethyl)piperazin-1-yl)-5-(trifluoromethyl)phenyl)-picolinamide
CID 129046531
US11319299, Example 524
CID 137376801
US11319299, Example 527
CID 137376940
US11319299, Example 523
CID 137377226
US11319299, Example 526
CID 137377292
US11319299, Example 525
CID 137377422

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N-methyl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-cyclohexyl-2-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N-methyl-1,3-thiazole-4-carboxamide (CID 164608107) is N-cyclohexyl-2-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N-methyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-cyclohexyl-2-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N-methyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-cyclohexyl-2-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N-methyl-1,3-thiazole-4-carboxamide is C[C@@H]1CN(c2cc(F)c(-c3nc(C(=O)N(C)C4CCCCC4)cs3)cc2NC(=O)C2C=NC(=O)C=C2C(F)(F)F)C[C@H](C)N1C.
What is the InChIKey of N-cyclohexyl-2-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N-methyl-1,3-thiazole-4-carboxamide?
The InChIKey is UORMEHLSZMYADU-HTZLVSCSSA-N. The full InChI is InChI=1S/C31H36F4N6O3S/c1-17-14-41(15-18(2)39(17)3)26-12-23(32)20(29-38-25(16-45-29)30(44)40(4)19-8-6-5-7-9-19)10-24(26)37-28(43)21-13-36-27(42)11-22(21)31(33,34)35/h10-13,16-19,21H,5-9,14-15H2,1-4H3,(H,37,43)/t17-,18+,21?.
What are the key properties of N-cyclohexyl-2-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N-methyl-1,3-thiazole-4-carboxamide?
N-cyclohexyl-2-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N-methyl-1,3-thiazole-4-carboxamide has a molecular weight of 648.73 g/mol, XLogP of 5.54, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N-methyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 164608107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).