tert-butyl 5-[4-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]-2-[1-[5-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]-2-pyridinyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]piperazine-1-carboxylate

C54H54F3N9O4S2 — CID 91315798

IUPACtert-butyl 5-[4-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]-2-[1-[5-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]-2-pyridinyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]piperazine-1-carboxylate
SMILESCc1ccc(-c2nc(NC(=O)c3ccnc(C4CN(C(=O)OC(C)(C)C)C(C5(c6cccc(C(F)(F)F)c6)CCN(c6ccc(C(=O)Nc7nc(-c8ccccc8)c(C)s7)cn6)CC5)CN4)c3)sc2C)cc1
InChIInChI=1S/C54H54F3N9O4S2/c1-32-15-17-36(18-16-32)46-34(3)72-49(62-46)63-47(67)37-21-24-58-41(27-37)42-31-66(51(69)70-52(4,5)6)43(30-59-42)53(39-13-10-14-40(28-39)54(55,56)57)22-25-65(26-23-53)44-20-19-38(29-60-44)48(68)64-50-61-45(33(2)71-50)35-11-8-7-9-12-35/h7-21,24,27-29,42-43,59H,22-23,25-26,30-31H2,1-6H3,(H,61,64,68)(H,62,63,67)
InChIKeyKVPSSPBAJHMMDP-UHFFFAOYSA-N
MW1014.21 g/mol
LogP11.66
Rot. Bonds10

About tert-butyl 5-[4-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]-2-[1-[5-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]-2-pyridinyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]piperazine-1-carboxylate

tert-butyl 5-[4-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]-2-[1-[5-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]-2-pyridinyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]piperazine-1-carboxylate (PubChem CID 91315798) has the molecular formula C54H54F3N9O4S2 and a molecular weight of 1014.21 g/mol. Its IUPAC name is tert-butyl 5-[4-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]-2-[1-[5-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]-2-pyridinyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[4-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]-2-[1-[5-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]-2-pyridinyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]piperazine-1-carboxylate
PubChem CID91315798
Molecular FormulaC54H54F3N9O4S2
Molecular Weight1014.21 g/mol
Exact Mass1013.37
IUPAC Nametert-butyl 5-[4-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]-2-[1-[5-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]-2-pyridinyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]piperazine-1-carboxylate
SMILESCc1ccc(-c2nc(NC(=O)c3ccnc(C4CN(C(=O)OC(C)(C)C)C(C5(c6cccc(C(F)(F)F)c6)CCN(c6ccc(C(=O)Nc7nc(-c8ccccc8)c(C)s7)cn6)CC5)CN4)c3)sc2C)cc1
InChIInChI=1S/C54H54F3N9O4S2/c1-32-15-17-36(18-16-32)46-34(3)72-49(62-46)63-47(67)37-21-24-58-41(27-37)42-31-66(51(69)70-52(4,5)6)43(30-59-42)53(39-13-10-14-40(28-39)54(55,56)57)22-25-65(26-23-53)44-20-19-38(29-60-44)48(68)64-50-61-45(33(2)71-50)35-11-8-7-9-12-35/h7-21,24,27-29,42-43,59H,22-23,25-26,30-31H2,1-6H3,(H,61,64,68)(H,62,63,67)
InChIKeyKVPSSPBAJHMMDP-UHFFFAOYSA-N
XLogP11.66
TPSA154.57 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001014.21
LogP ≤ 511.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze tert-butyl 5-[4-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]-2-[1-[5-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]-2-pyridinyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-6-pyrrolidin-1-ylpyridine-3-carboxamide
CID 59318113
methyl-[1-[5-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]-2-pyridinyl]piperidin-4-yl]carbamic acid
CID 86641503
ethyl 4-phenyl-2-[[6-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carbonyl]amino]-1,3-thiazole-5-carboxylate
CID 59318106
tert-butyl 4-[5-[(5-ethyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]-2-pyridinyl]piperazine-1-carboxylate
CID 59318081
methyl 2-[4-[5-[[5-methyl-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]acetate
CID 129016538
N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-3-pyridin-2-yloxybenzamide
CID 90596793
6-[2-(benzenesulfonyl)piperazin-1-yl]-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)pyridine-3-carboxamide
CID 87508351
4-fluoro-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)benzamide
CID 2304857
4-fluoro-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]benzamide
CID 880470
4-tert-butyl-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]benzamide
CID 1185902
tert-butyl 5-[2-[(5,6-dichloropyridine-3-carbonyl)amino]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2,3,3a,4-tetrahydropyrrolo[2,3-c]pyrrole-1-carboxylate
CID 175140509
3,4-dimethyl-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)benzamide
CID 868794

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[4-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]-2-[1-[5-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]-2-pyridinyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 5-[4-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]-2-[1-[5-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]-2-pyridinyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]piperazine-1-carboxylate (CID 91315798) is tert-butyl 5-[4-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]-2-[1-[5-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]-2-pyridinyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[4-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]-2-[1-[5-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]-2-pyridinyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 5-[4-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]-2-[1-[5-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]-2-pyridinyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]piperazine-1-carboxylate is Cc1ccc(-c2nc(NC(=O)c3ccnc(C4CN(C(=O)OC(C)(C)C)C(C5(c6cccc(C(F)(F)F)c6)CCN(c6ccc(C(=O)Nc7nc(-c8ccccc8)c(C)s7)cn6)CC5)CN4)c3)sc2C)cc1.
What is the InChIKey of tert-butyl 5-[4-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]-2-[1-[5-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]-2-pyridinyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]piperazine-1-carboxylate?
The InChIKey is KVPSSPBAJHMMDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H54F3N9O4S2/c1-32-15-17-36(18-16-32)46-34(3)72-49(62-46)63-47(67)37-21-24-58-41(27-37)42-31-66(51(69)70-52(4,5)6)43(30-59-42)53(39-13-10-14-40(28-39)54(55,56)57)22-25-65(26-23-53)44-20-19-38(29-60-44)48(68)64-50-61-45(33(2)71-50)35-11-8-7-9-12-35/h7-21,24,27-29,42-43,59H,22-23,25-26,30-31H2,1-6H3,(H,61,64,68)(H,62,63,67).
What are the key properties of tert-butyl 5-[4-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]-2-[1-[5-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]-2-pyridinyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]piperazine-1-carboxylate?
tert-butyl 5-[4-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]-2-[1-[5-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]-2-pyridinyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]piperazine-1-carboxylate has a molecular weight of 1014.21 g/mol, XLogP of 11.66, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[4-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]-2-[1-[5-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]-2-pyridinyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 91315798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).