[3,5-bis(trifluoromethyl)phenyl]methyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate

C27H33F6N5O4 — CID 90462745

IUPAC[3,5-bis(trifluoromethyl)phenyl]methyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2cc3n(n2)CCCN(C(=O)OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C3)CC1
InChIInChI=1S/C27H33F6N5O4/c1-25(2,3)42-24(40)36-9-5-20(6-10-36)34-22-14-21-15-37(7-4-8-38(21)35-22)23(39)41-16-17-11-18(26(28,29)30)13-19(12-17)27(31,32)33/h11-14,20H,4-10,15-16H2,1-3H3,(H,34,35)
InChIKeyLGEZEHZMUDTEPD-UHFFFAOYSA-N
MW605.58 g/mol
LogP6.27
Rot. Bonds4

About [3,5-bis(trifluoromethyl)phenyl]methyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate

[3,5-bis(trifluoromethyl)phenyl]methyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (PubChem CID 90462745) has the molecular formula C27H33F6N5O4 and a molecular weight of 605.58 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]methyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]methyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
PubChem CID90462745
Molecular FormulaC27H33F6N5O4
Molecular Weight605.58 g/mol
Exact Mass605.24
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]methyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2cc3n(n2)CCCN(C(=O)OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C3)CC1
InChIInChI=1S/C27H33F6N5O4/c1-25(2,3)42-24(40)36-9-5-20(6-10-36)34-22-14-21-15-37(7-4-8-38(21)35-22)23(39)41-16-17-11-18(26(28,29)30)13-19(12-17)27(31,32)33/h11-14,20H,4-10,15-16H2,1-3H3,(H,34,35)
InChIKeyLGEZEHZMUDTEPD-UHFFFAOYSA-N
XLogP6.27
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.58
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (CID 90462745) is [3,5-bis(trifluoromethyl)phenyl]methyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]methyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]methyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2cc3n(n2)CCCN(C(=O)OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C3)CC1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]methyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The InChIKey is LGEZEHZMUDTEPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F6N5O4/c1-25(2,3)42-24(40)36-9-5-20(6-10-36)34-22-14-21-15-37(7-4-8-38(21)35-22)23(39)41-16-17-11-18(26(28,29)30)13-19(12-17)27(31,32)33/h11-14,20H,4-10,15-16H2,1-3H3,(H,34,35).
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]methyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
[3,5-bis(trifluoromethyl)phenyl]methyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate has a molecular weight of 605.58 g/mol, XLogP of 6.27, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]methyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is sourced from PubChem (CID 90462745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).