tert-butyl 4-[5-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]cyclopropene-1-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]piperidine-1-carboxylate

C30H34F6N4O3 — CID 162593279

IUPACtert-butyl 4-[5-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]cyclopropene-1-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc3n(n2)CCCN(C(=O)C2=CC2Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C3)CC1
InChIInChI=1S/C30H34F6N4O3/c1-28(2,3)43-27(42)38-9-5-19(6-10-38)25-16-23-17-39(7-4-8-40(23)37-25)26(41)24-14-20(24)11-18-12-21(29(31,32)33)15-22(13-18)30(34,35)36/h12-16,19-20H,4-11,17H2,1-3H3
InChIKeySWZNBCOBURCNTG-UHFFFAOYSA-N
MW612.62 g/mol
LogP6.57
Rot. Bonds4

About tert-butyl 4-[5-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]cyclopropene-1-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]piperidine-1-carboxylate

tert-butyl 4-[5-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]cyclopropene-1-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]piperidine-1-carboxylate (PubChem CID 162593279) has the molecular formula C30H34F6N4O3 and a molecular weight of 612.62 g/mol. Its IUPAC name is tert-butyl 4-[5-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]cyclopropene-1-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]cyclopropene-1-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]piperidine-1-carboxylate
PubChem CID162593279
Molecular FormulaC30H34F6N4O3
Molecular Weight612.62 g/mol
Exact Mass612.25
IUPAC Nametert-butyl 4-[5-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]cyclopropene-1-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc3n(n2)CCCN(C(=O)C2=CC2Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C3)CC1
InChIInChI=1S/C30H34F6N4O3/c1-28(2,3)43-27(42)38-9-5-19(6-10-38)25-16-23-17-39(7-4-8-40(23)37-25)26(41)24-14-20(24)11-18-12-21(29(31,32)33)15-22(13-18)30(34,35)36/h12-16,19-20H,4-11,17H2,1-3H3
InChIKeySWZNBCOBURCNTG-UHFFFAOYSA-N
XLogP6.57
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.62
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[5-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]cyclopropene-1-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]cyclopropene-1-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]cyclopropene-1-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]piperidine-1-carboxylate (CID 162593279) is tert-butyl 4-[5-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]cyclopropene-1-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]cyclopropene-1-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]cyclopropene-1-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cc3n(n2)CCCN(C(=O)C2=CC2Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C3)CC1.
What is the InChIKey of tert-butyl 4-[5-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]cyclopropene-1-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]piperidine-1-carboxylate?
The InChIKey is SWZNBCOBURCNTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F6N4O3/c1-28(2,3)43-27(42)38-9-5-19(6-10-38)25-16-23-17-39(7-4-8-40(23)37-25)26(41)24-14-20(24)11-18-12-21(29(31,32)33)15-22(13-18)30(34,35)36/h12-16,19-20H,4-11,17H2,1-3H3.
What are the key properties of tert-butyl 4-[5-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]cyclopropene-1-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[5-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]cyclopropene-1-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]piperidine-1-carboxylate has a molecular weight of 612.62 g/mol, XLogP of 6.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]cyclopropene-1-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 162593279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).