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

C28H28F6N6O3 — CID 87068474

IUPAC[1-[3,5-bis(trifluoromethyl)phenyl]cyclopropyl] 4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazine-1-carboxylate
SMILESO=C(OC1(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1)N1CCN(C2CCN(C(=O)c3ccc4n[nH]nc4c3)CC2)CC1
InChIInChI=1S/C28H28F6N6O3/c29-27(30,31)19-14-18(15-20(16-19)28(32,33)34)26(5-6-26)43-25(42)40-11-9-38(10-12-40)21-3-7-39(8-4-21)24(41)17-1-2-22-23(13-17)36-37-35-22/h1-2,13-16,21H,3-12H2,(H,35,36,37)
InChIKeyUZIJBCURXRJLBC-UHFFFAOYSA-N
MW610.56 g/mol
LogP5.04
Rot. Bonds4

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

[1-[3,5-bis(trifluoromethyl)phenyl]cyclopropyl] 4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazine-1-carboxylate (PubChem CID 87068474) has the molecular formula C28H28F6N6O3 and a molecular weight of 610.56 g/mol. Its IUPAC name is [1-[3,5-bis(trifluoromethyl)phenyl]cyclopropyl] 4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Name[1-[3,5-bis(trifluoromethyl)phenyl]cyclopropyl] 4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazine-1-carboxylate
PubChem CID87068474
Molecular FormulaC28H28F6N6O3
Molecular Weight610.56 g/mol
Exact Mass610.21
IUPAC Name[1-[3,5-bis(trifluoromethyl)phenyl]cyclopropyl] 4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazine-1-carboxylate
SMILESO=C(OC1(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1)N1CCN(C2CCN(C(=O)c3ccc4n[nH]nc4c3)CC2)CC1
InChIInChI=1S/C28H28F6N6O3/c29-27(30,31)19-14-18(15-20(16-19)28(32,33)34)26(5-6-26)43-25(42)40-11-9-38(10-12-40)21-3-7-39(8-4-21)24(41)17-1-2-22-23(13-17)36-37-35-22/h1-2,13-16,21H,3-12H2,(H,35,36,37)
InChIKeyUZIJBCURXRJLBC-UHFFFAOYSA-N
XLogP5.04
TPSA94.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.56
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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
1-[4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]butan-1-one
CID 66600974
[4-(2H-benzotriazole-5-carbonyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 37092246
(3,4,5-trifluorophenyl)methyl 4-[4-(2H-benzotriazole-5-carbonyl)piperazin-1-yl]piperidine-1-carboxylate
CID 66600943
(2-methylindazol-3-yl)methyl 4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazine-1-carboxylate
CID 66600945
2H-benzotriazol-5-yl-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]methanone
CID 56910480
[1-(3-chlorophenyl)cyclopropyl] 2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 123986415
2H-benzotriazol-5-yl-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 79029470
(4-cycloheptylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 113074934
ethyl 4-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]piperidine-1-carboxylate
CID 113074667
3-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]-1,3-thiazolidine-2,4-dione
CID 121157026
[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

Frequently Asked Questions

What is the IUPAC name of [1-[3,5-bis(trifluoromethyl)phenyl]cyclopropyl] 4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of [1-[3,5-bis(trifluoromethyl)phenyl]cyclopropyl] 4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazine-1-carboxylate (CID 87068474) is [1-[3,5-bis(trifluoromethyl)phenyl]cyclopropyl] 4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for [1-[3,5-bis(trifluoromethyl)phenyl]cyclopropyl] 4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for [1-[3,5-bis(trifluoromethyl)phenyl]cyclopropyl] 4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazine-1-carboxylate is O=C(OC1(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1)N1CCN(C2CCN(C(=O)c3ccc4n[nH]nc4c3)CC2)CC1.
What is the InChIKey of [1-[3,5-bis(trifluoromethyl)phenyl]cyclopropyl] 4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazine-1-carboxylate?
The InChIKey is UZIJBCURXRJLBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F6N6O3/c29-27(30,31)19-14-18(15-20(16-19)28(32,33)34)26(5-6-26)43-25(42)40-11-9-38(10-12-40)21-3-7-39(8-4-21)24(41)17-1-2-22-23(13-17)36-37-35-22/h1-2,13-16,21H,3-12H2,(H,35,36,37).
What are the key properties of [1-[3,5-bis(trifluoromethyl)phenyl]cyclopropyl] 4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazine-1-carboxylate?
[1-[3,5-bis(trifluoromethyl)phenyl]cyclopropyl] 4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazine-1-carboxylate has a molecular weight of 610.56 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3,5-bis(trifluoromethyl)phenyl]cyclopropyl] 4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 87068474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).