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

C22H25F6N5O2 — CID 90460471

IUPAC[3,5-bis(trifluoromethyl)phenyl]methyl 2-(piperidin-4-ylamino)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
SMILESO=C(OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCCn2nc(NC3CCNCC3)cc2C1
InChIInChI=1S/C22H25F6N5O2/c23-21(24,25)15-8-14(9-16(10-15)22(26,27)28)13-35-20(34)32-6-1-7-33-18(12-32)11-19(31-33)30-17-2-4-29-5-3-17/h8-11,17,29H,1-7,12-13H2,(H,30,31)
InChIKeyNZAOHYNTYZMWJV-UHFFFAOYSA-N
MW505.46 g/mol
LogP4.63
Rot. Bonds4

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

[3,5-bis(trifluoromethyl)phenyl]methyl 2-(piperidin-4-ylamino)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (PubChem CID 90460471) has the molecular formula C22H25F6N5O2 and a molecular weight of 505.46 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]methyl 2-(piperidin-4-ylamino)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]methyl 2-(piperidin-4-ylamino)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
PubChem CID90460471
Molecular FormulaC22H25F6N5O2
Molecular Weight505.46 g/mol
Exact Mass505.19
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]methyl 2-(piperidin-4-ylamino)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
SMILESO=C(OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCCn2nc(NC3CCNCC3)cc2C1
InChIInChI=1S/C22H25F6N5O2/c23-21(24,25)15-8-14(9-16(10-15)22(26,27)28)13-35-20(34)32-6-1-7-33-18(12-32)11-19(31-33)30-17-2-4-29-5-3-17/h8-11,17,29H,1-7,12-13H2,(H,30,31)
InChIKeyNZAOHYNTYZMWJV-UHFFFAOYSA-N
XLogP4.63
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.46
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 86345471
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CID 86345515
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Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl 2-(piperidin-4-ylamino)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl 2-(piperidin-4-ylamino)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (CID 90460471) is [3,5-bis(trifluoromethyl)phenyl]methyl 2-(piperidin-4-ylamino)-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-(piperidin-4-ylamino)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]methyl 2-(piperidin-4-ylamino)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is O=C(OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCCn2nc(NC3CCNCC3)cc2C1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]methyl 2-(piperidin-4-ylamino)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The InChIKey is NZAOHYNTYZMWJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F6N5O2/c23-21(24,25)15-8-14(9-16(10-15)22(26,27)28)13-35-20(34)32-6-1-7-33-18(12-32)11-19(31-33)30-17-2-4-29-5-3-17/h8-11,17,29H,1-7,12-13H2,(H,30,31).
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]methyl 2-(piperidin-4-ylamino)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
[3,5-bis(trifluoromethyl)phenyl]methyl 2-(piperidin-4-ylamino)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate has a molecular weight of 505.46 g/mol, XLogP of 4.63, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]methyl 2-(piperidin-4-ylamino)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is sourced from PubChem (CID 90460471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).