1-[1-[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 90460516

IUPAC1-[1-[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
SMILESCC(c1cc2n(n1)CCCN(C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2)N1CCC(C(=O)O)CC1
InChIInChI=1S/C25H28F6N4O4/c1-15(33-7-3-17(4-8-33)22(36)37)21-12-20-13-34(5-2-6-35(20)32-21)23(38)39-14-16-9-18(24(26,27)28)11-19(10-16)25(29,30)31/h9-12,15,17H,2-8,13-14H2,1H3,(H,36,37)
InChIKeyOXOUBEDPAJHHBL-UHFFFAOYSA-N
MW562.51 g/mol
LogP5.32
Rot. Bonds5

About 1-[1-[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-[1-[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 90460516) has the molecular formula C25H28F6N4O4 and a molecular weight of 562.51 g/mol. Its IUPAC name is 1-[1-[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-[1-[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 CID90460516
Molecular FormulaC25H28F6N4O4
Molecular Weight562.51 g/mol
Exact Mass562.20
IUPAC Name1-[1-[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
SMILESCC(c1cc2n(n1)CCCN(C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2)N1CCC(C(=O)O)CC1
InChIInChI=1S/C25H28F6N4O4/c1-15(33-7-3-17(4-8-33)22(36)37)21-12-20-13-34(5-2-6-35(20)32-21)23(38)39-14-16-9-18(24(26,27)28)11-19(10-16)25(29,30)31/h9-12,15,17H,2-8,13-14H2,1H3,(H,36,37)
InChIKeyOXOUBEDPAJHHBL-UHFFFAOYSA-N
XLogP5.32
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.51
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[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-[1-[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 90460516) is 1-[1-[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-[1-[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-[1-[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 CC(c1cc2n(n1)CCCN(C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2)N1CCC(C(=O)O)CC1.
What is the InChIKey of 1-[1-[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 OXOUBEDPAJHHBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F6N4O4/c1-15(33-7-3-17(4-8-33)22(36)37)21-12-20-13-34(5-2-6-35(20)32-21)23(38)39-14-16-9-18(24(26,27)28)11-19(10-16)25(29,30)31/h9-12,15,17H,2-8,13-14H2,1H3,(H,36,37).
What are the key properties of 1-[1-[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-[1-[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 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[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 90460516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).