ethyl 2-methyl-5-[(3R)-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]piperidin-3-yl]benzoate

C27H27F3N2O3S — CID 68884364

IUPACethyl 2-methyl-5-[(3R)-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]piperidin-3-yl]benzoate
SMILESCCOC(=O)c1cc([C@H]2CCCN(C(=O)c3sc(-c4ccc(C(F)(F)F)cc4)nc3C)C2)ccc1C
InChIInChI=1S/C27H27F3N2O3S/c1-4-35-26(34)22-14-19(8-7-16(22)2)20-6-5-13-32(15-20)25(33)23-17(3)31-24(36-23)18-9-11-21(12-10-18)27(28,29)30/h7-12,14,20H,4-6,13,15H2,1-3H3/t20-/m0/s1
InChIKeyCKZMYSSTMBXSCD-FQEVSTJZSA-N
MW516.59 g/mol
LogP6.64
Rot. Bonds5

About ethyl 2-methyl-5-[(3R)-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]piperidin-3-yl]benzoate

ethyl 2-methyl-5-[(3R)-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]piperidin-3-yl]benzoate (PubChem CID 68884364) has the molecular formula C27H27F3N2O3S and a molecular weight of 516.59 g/mol. Its IUPAC name is ethyl 2-methyl-5-[(3R)-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]piperidin-3-yl]benzoate.

Molecular Properties

Compound Nameethyl 2-methyl-5-[(3R)-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]piperidin-3-yl]benzoate
PubChem CID68884364
Molecular FormulaC27H27F3N2O3S
Molecular Weight516.59 g/mol
Exact Mass516.17
IUPAC Nameethyl 2-methyl-5-[(3R)-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]piperidin-3-yl]benzoate
SMILESCCOC(=O)c1cc([C@H]2CCCN(C(=O)c3sc(-c4ccc(C(F)(F)F)cc4)nc3C)C2)ccc1C
InChIInChI=1S/C27H27F3N2O3S/c1-4-35-26(34)22-14-19(8-7-16(22)2)20-6-5-13-32(15-20)25(33)23-17(3)31-24(36-23)18-9-11-21(12-10-18)27(28,29)30/h7-12,14,20H,4-6,13,15H2,1-3H3/t20-/m0/s1
InChIKeyCKZMYSSTMBXSCD-FQEVSTJZSA-N
XLogP6.64
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.59
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)benzoate
CID 71568951
Ethyl 4-[5-methyl-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]benzoate
CID 71568952
4-[1-[5-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-yl)-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile
CID 68288708
1'-(2,4-dimethylthiazole-5-carbonyl)-3H-spiro[isobenzofuran-1,4'-piperidin]-3-one
CID 72719193
Methyl 4-[[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]amino]carbamoyloxymethyl]benzoate
CID 6733346
6-({methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}methyl)-1H,3H-benzo[de]isochromen-1-one
CID 91838912
2-methyl-5-[(3S)-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]piperidin-3-yl]benzamide
CID 10096962
2-methyl-5-[(3S)-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]piperidin-3-yl]benzoic acid
CID 10096997
3-[2-Methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxymethyl]phenyl]propanoic acid
CID 10127508
(R)-2-methyl-5-{1-[4-methyl-2-(4-trifluoromethyl-phenyl)-thiazole-5-carbonyl]-piperidin-3-yl}-benzamide
CID 10254897
(R)-2-methyl-5-{1-[4-methyl-2-(4-trifluoromethyl-phenyl)-thiazole-5-carbonyl]-piperidin-3-yl}-benzoic acid
CID 10254929
3-[2-Methyl-4-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxymethyl]phenyl]propanoic acid
CID 10310957

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-5-[(3R)-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]piperidin-3-yl]benzoate?
The IUPAC name of ethyl 2-methyl-5-[(3R)-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]piperidin-3-yl]benzoate (CID 68884364) is ethyl 2-methyl-5-[(3R)-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]piperidin-3-yl]benzoate.
What is the SMILES notation for ethyl 2-methyl-5-[(3R)-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]piperidin-3-yl]benzoate?
The canonical SMILES for ethyl 2-methyl-5-[(3R)-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]piperidin-3-yl]benzoate is CCOC(=O)c1cc([C@H]2CCCN(C(=O)c3sc(-c4ccc(C(F)(F)F)cc4)nc3C)C2)ccc1C.
What is the InChIKey of ethyl 2-methyl-5-[(3R)-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]piperidin-3-yl]benzoate?
The InChIKey is CKZMYSSTMBXSCD-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H27F3N2O3S/c1-4-35-26(34)22-14-19(8-7-16(22)2)20-6-5-13-32(15-20)25(33)23-17(3)31-24(36-23)18-9-11-21(12-10-18)27(28,29)30/h7-12,14,20H,4-6,13,15H2,1-3H3/t20-/m0/s1.
What are the key properties of ethyl 2-methyl-5-[(3R)-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]piperidin-3-yl]benzoate?
ethyl 2-methyl-5-[(3R)-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]piperidin-3-yl]benzoate has a molecular weight of 516.59 g/mol, XLogP of 6.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-5-[(3R)-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]piperidin-3-yl]benzoate is sourced from PubChem (CID 68884364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).