[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl 4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazine-1-carboxylate

C29H30F3N7O3S — CID 90376922

IUPAC[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl 4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazine-1-carboxylate
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)sc1COC(=O)N1CCN(C2CCN(C(=O)c3ccc4n[nH]nc4c3)CC2)CC1
InChIInChI=1S/C29H30F3N7O3S/c1-18-25(43-26(33-18)19-2-5-21(6-3-19)29(30,31)32)17-42-28(41)39-14-12-37(13-15-39)22-8-10-38(11-9-22)27(40)20-4-7-23-24(16-20)35-36-34-23/h2-7,16,22H,8-15,17H2,1H3,(H,34,35,36)
InChIKeySVIOZWMDAVYIRJ-UHFFFAOYSA-N
MW613.67 g/mol
LogP4.97
Rot. Bonds5

About [4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl 4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazine-1-carboxylate

[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl 4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazine-1-carboxylate (PubChem CID 90376922) has the molecular formula C29H30F3N7O3S and a molecular weight of 613.67 g/mol. Its IUPAC name is [4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl 4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Name[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl 4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazine-1-carboxylate
PubChem CID90376922
Molecular FormulaC29H30F3N7O3S
Molecular Weight613.67 g/mol
Exact Mass613.21
IUPAC Name[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl 4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazine-1-carboxylate
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)sc1COC(=O)N1CCN(C2CCN(C(=O)c3ccc4n[nH]nc4c3)CC2)CC1
InChIInChI=1S/C29H30F3N7O3S/c1-18-25(43-26(33-18)19-2-5-21(6-3-19)29(30,31)32)17-42-28(41)39-14-12-37(13-15-39)22-8-10-38(11-9-22)27(40)20-4-7-23-24(16-20)35-36-34-23/h2-7,16,22H,8-15,17H2,1H3,(H,34,35,36)
InChIKeySVIOZWMDAVYIRJ-UHFFFAOYSA-N
XLogP4.97
TPSA107.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.67
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl 4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of [4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl 4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazine-1-carboxylate (CID 90376922) is [4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl 4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for [4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl 4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for [4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl 4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazine-1-carboxylate is Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1COC(=O)N1CCN(C2CCN(C(=O)c3ccc4n[nH]nc4c3)CC2)CC1.
What is the InChIKey of [4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl 4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazine-1-carboxylate?
The InChIKey is SVIOZWMDAVYIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N7O3S/c1-18-25(43-26(33-18)19-2-5-21(6-3-19)29(30,31)32)17-42-28(41)39-14-12-37(13-15-39)22-8-10-38(11-9-22)27(40)20-4-7-23-24(16-20)35-36-34-23/h2-7,16,22H,8-15,17H2,1H3,(H,34,35,36).
What are the key properties of [4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl 4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazine-1-carboxylate?
[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl 4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazine-1-carboxylate has a molecular weight of 613.67 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl 4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 90376922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).