1-[2-[5-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethyl]piperidine-4-carboxylic acid

C25H28F6N4O4 — CID 90460517

IUPAC1-[2-[5-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(CCc2cc3n(n2)CCCN(C(=O)OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C3)CC1
InChIInChI=1S/C25H28F6N4O4/c26-24(27,28)18-10-16(11-19(12-18)25(29,30)31)15-39-23(38)34-5-1-6-35-21(14-34)13-20(32-35)4-9-33-7-2-17(3-8-33)22(36)37/h10-13,17H,1-9,14-15H2,(H,36,37)
InChIKeyAKMQARATEZQHRN-UHFFFAOYSA-N
MW562.51 g/mol
LogP4.80
Rot. Bonds6

About 1-[2-[5-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethyl]piperidine-4-carboxylic acid

1-[2-[5-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethyl]piperidine-4-carboxylic acid (PubChem CID 90460517) has the molecular formula C25H28F6N4O4 and a molecular weight of 562.51 g/mol. Its IUPAC name is 1-[2-[5-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[5-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethyl]piperidine-4-carboxylic acid
PubChem CID90460517
Molecular FormulaC25H28F6N4O4
Molecular Weight562.51 g/mol
Exact Mass562.20
IUPAC Name1-[2-[5-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(CCc2cc3n(n2)CCCN(C(=O)OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C3)CC1
InChIInChI=1S/C25H28F6N4O4/c26-24(27,28)18-10-16(11-19(12-18)25(29,30)31)15-39-23(38)34-5-1-6-35-21(14-34)13-20(32-35)4-9-33-7-2-17(3-8-33)22(36)37/h10-13,17H,1-9,14-15H2,(H,36,37)
InChIKeyAKMQARATEZQHRN-UHFFFAOYSA-N
XLogP4.80
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.51
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-[5-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethyl]piperidine-4-carboxylic acid (CID 90460517) is 1-[2-[5-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-[5-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-[5-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(CCc2cc3n(n2)CCCN(C(=O)OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C3)CC1.
What is the InChIKey of 1-[2-[5-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethyl]piperidine-4-carboxylic acid?
The InChIKey is AKMQARATEZQHRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F6N4O4/c26-24(27,28)18-10-16(11-19(12-18)25(29,30)31)15-39-23(38)34-5-1-6-35-21(14-34)13-20(32-35)4-9-33-7-2-17(3-8-33)22(36)37/h10-13,17H,1-9,14-15H2,(H,36,37).
What are the key properties of 1-[2-[5-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethyl]piperidine-4-carboxylic acid?
1-[2-[5-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethyl]piperidine-4-carboxylic acid has a molecular weight of 562.51 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 90460517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).