(3,4,5-trifluorophenyl)methyl 4-[4-(2H-benzotriazole-5-carbonyl)piperazin-1-yl]piperidine-1-carboxylate

C24H25F3N6O3 — CID 66600943

IUPAC(3,4,5-trifluorophenyl)methyl 4-[4-(2H-benzotriazole-5-carbonyl)piperazin-1-yl]piperidine-1-carboxylate
SMILESO=C(OCc1cc(F)c(F)c(F)c1)N1CCC(N2CCN(C(=O)c3ccc4n[nH]nc4c3)CC2)CC1
InChIInChI=1S/C24H25F3N6O3/c25-18-11-15(12-19(26)22(18)27)14-36-24(35)33-5-3-17(4-6-33)31-7-9-32(10-8-31)23(34)16-1-2-20-21(13-16)29-30-28-20/h1-2,11-13,17H,3-10,14H2,(H,28,29,30)
InChIKeyGFBLBQPXQNXOJN-UHFFFAOYSA-N
MW502.50 g/mol
LogP2.93
Rot. Bonds4

About (3,4,5-trifluorophenyl)methyl 4-[4-(2H-benzotriazole-5-carbonyl)piperazin-1-yl]piperidine-1-carboxylate

(3,4,5-trifluorophenyl)methyl 4-[4-(2H-benzotriazole-5-carbonyl)piperazin-1-yl]piperidine-1-carboxylate (PubChem CID 66600943) has the molecular formula C24H25F3N6O3 and a molecular weight of 502.50 g/mol. Its IUPAC name is (3,4,5-trifluorophenyl)methyl 4-[4-(2H-benzotriazole-5-carbonyl)piperazin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Name(3,4,5-trifluorophenyl)methyl 4-[4-(2H-benzotriazole-5-carbonyl)piperazin-1-yl]piperidine-1-carboxylate
PubChem CID66600943
Molecular FormulaC24H25F3N6O3
Molecular Weight502.50 g/mol
Exact Mass502.19
IUPAC Name(3,4,5-trifluorophenyl)methyl 4-[4-(2H-benzotriazole-5-carbonyl)piperazin-1-yl]piperidine-1-carboxylate
SMILESO=C(OCc1cc(F)c(F)c(F)c1)N1CCC(N2CCN(C(=O)c3ccc4n[nH]nc4c3)CC2)CC1
InChIInChI=1S/C24H25F3N6O3/c25-18-11-15(12-19(26)22(18)27)14-36-24(35)33-5-3-17(4-6-33)31-7-9-32(10-8-31)23(34)16-1-2-20-21(13-16)29-30-28-20/h1-2,11-13,17H,3-10,14H2,(H,28,29,30)
InChIKeyGFBLBQPXQNXOJN-UHFFFAOYSA-N
XLogP2.93
TPSA94.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.50
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

[2-fluoro-5-(trifluoromethyl)phenyl]methyl 4-[4-(2H-benzotriazole-5-carbonyl)piperazin-1-yl]piperidine-1-carboxylate
CID 66600840
(2-methylindazol-3-yl)methyl 4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazine-1-carboxylate
CID 66600945
[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl 2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine-6-carboxylate
CID 139458673
[1-[3,5-bis(trifluoromethyl)phenyl]cyclopropyl] 4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazine-1-carboxylate
CID 87068474
(4-chloro-3-fluorophenyl)methyl 2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 72715526
[4-(trifluoromethoxy)phenyl]methyl (3aS,7aS)-2-(2H-benzotriazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate
CID 118270218
ethyl 4-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]piperidine-1-carboxylate
CID 113074667
[4-(difluoromethoxy)-3-fluorophenyl]methyl (3aS,6aS)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 118270568
[3-fluoro-5-(trifluoromethyl)phenyl]methyl (3aR,6aS)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 118270262
1-[4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]butan-1-one
CID 66600974
(4-cyclopropylpiperazin-1-yl)-(3,4,5-trifluorophenyl)methanone
CID 63188677
2H-benzotriazol-5-yl-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]methanone
CID 56910480

Frequently Asked Questions

What is the IUPAC name of (3,4,5-trifluorophenyl)methyl 4-[4-(2H-benzotriazole-5-carbonyl)piperazin-1-yl]piperidine-1-carboxylate?
The IUPAC name of (3,4,5-trifluorophenyl)methyl 4-[4-(2H-benzotriazole-5-carbonyl)piperazin-1-yl]piperidine-1-carboxylate (CID 66600943) is (3,4,5-trifluorophenyl)methyl 4-[4-(2H-benzotriazole-5-carbonyl)piperazin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for (3,4,5-trifluorophenyl)methyl 4-[4-(2H-benzotriazole-5-carbonyl)piperazin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for (3,4,5-trifluorophenyl)methyl 4-[4-(2H-benzotriazole-5-carbonyl)piperazin-1-yl]piperidine-1-carboxylate is O=C(OCc1cc(F)c(F)c(F)c1)N1CCC(N2CCN(C(=O)c3ccc4n[nH]nc4c3)CC2)CC1.
What is the InChIKey of (3,4,5-trifluorophenyl)methyl 4-[4-(2H-benzotriazole-5-carbonyl)piperazin-1-yl]piperidine-1-carboxylate?
The InChIKey is GFBLBQPXQNXOJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N6O3/c25-18-11-15(12-19(26)22(18)27)14-36-24(35)33-5-3-17(4-6-33)31-7-9-32(10-8-31)23(34)16-1-2-20-21(13-16)29-30-28-20/h1-2,11-13,17H,3-10,14H2,(H,28,29,30).
What are the key properties of (3,4,5-trifluorophenyl)methyl 4-[4-(2H-benzotriazole-5-carbonyl)piperazin-1-yl]piperidine-1-carboxylate?
(3,4,5-trifluorophenyl)methyl 4-[4-(2H-benzotriazole-5-carbonyl)piperazin-1-yl]piperidine-1-carboxylate has a molecular weight of 502.50 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5-trifluorophenyl)methyl 4-[4-(2H-benzotriazole-5-carbonyl)piperazin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 66600943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).