[4-[[3-(1,1-difluoroethyl)phenyl]carbamoyl]-1-(4-methoxyphenyl)-3-methylpyrazol-5-yl] 4-piperidin-1-ylpiperidine-1-carboxylate

C31H37F2N5O4 — CID 155311044

IUPAC[4-[[3-(1,1-difluoroethyl)phenyl]carbamoyl]-1-(4-methoxyphenyl)-3-methylpyrazol-5-yl] 4-piperidin-1-ylpiperidine-1-carboxylate
SMILESCOc1ccc(-n2nc(C)c(C(=O)Nc3cccc(C(C)(F)F)c3)c2OC(=O)N2CCC(N3CCCCC3)CC2)cc1
InChIInChI=1S/C31H37F2N5O4/c1-21-27(28(39)34-23-9-7-8-22(20-23)31(2,32)33)29(38(35-21)25-10-12-26(41-3)13-11-25)42-30(40)37-18-14-24(15-19-37)36-16-5-4-6-17-36/h7-13,20,24H,4-6,14-19H2,1-3H3,(H,34,39)
InChIKeyZAHWVPGHTIOSAQ-UHFFFAOYSA-N
MW581.66 g/mol
LogP6.00
Rot. Bonds7

About [4-[[3-(1,1-difluoroethyl)phenyl]carbamoyl]-1-(4-methoxyphenyl)-3-methylpyrazol-5-yl] 4-piperidin-1-ylpiperidine-1-carboxylate

[4-[[3-(1,1-difluoroethyl)phenyl]carbamoyl]-1-(4-methoxyphenyl)-3-methylpyrazol-5-yl] 4-piperidin-1-ylpiperidine-1-carboxylate (PubChem CID 155311044) has the molecular formula C31H37F2N5O4 and a molecular weight of 581.66 g/mol. Its IUPAC name is [4-[[3-(1,1-difluoroethyl)phenyl]carbamoyl]-1-(4-methoxyphenyl)-3-methylpyrazol-5-yl] 4-piperidin-1-ylpiperidine-1-carboxylate.

Molecular Properties

Compound Name[4-[[3-(1,1-difluoroethyl)phenyl]carbamoyl]-1-(4-methoxyphenyl)-3-methylpyrazol-5-yl] 4-piperidin-1-ylpiperidine-1-carboxylate
PubChem CID155311044
Molecular FormulaC31H37F2N5O4
Molecular Weight581.66 g/mol
Exact Mass581.28
IUPAC Name[4-[[3-(1,1-difluoroethyl)phenyl]carbamoyl]-1-(4-methoxyphenyl)-3-methylpyrazol-5-yl] 4-piperidin-1-ylpiperidine-1-carboxylate
SMILESCOc1ccc(-n2nc(C)c(C(=O)Nc3cccc(C(C)(F)F)c3)c2OC(=O)N2CCC(N3CCCCC3)CC2)cc1
InChIInChI=1S/C31H37F2N5O4/c1-21-27(28(39)34-23-9-7-8-22(20-23)31(2,32)33)29(38(35-21)25-10-12-26(41-3)13-11-25)42-30(40)37-18-14-24(15-19-37)36-16-5-4-6-17-36/h7-13,20,24H,4-6,14-19H2,1-3H3,(H,34,39)
InChIKeyZAHWVPGHTIOSAQ-UHFFFAOYSA-N
XLogP6.00
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.66
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[[3-(1,1-difluoroethyl)phenyl]carbamoyl]-1-(4-methoxyphenyl)-3-methylpyrazol-5-yl] 4-piperidin-1-ylpiperidine-1-carboxylate?
The IUPAC name of [4-[[3-(1,1-difluoroethyl)phenyl]carbamoyl]-1-(4-methoxyphenyl)-3-methylpyrazol-5-yl] 4-piperidin-1-ylpiperidine-1-carboxylate (CID 155311044) is [4-[[3-(1,1-difluoroethyl)phenyl]carbamoyl]-1-(4-methoxyphenyl)-3-methylpyrazol-5-yl] 4-piperidin-1-ylpiperidine-1-carboxylate.
What is the SMILES notation for [4-[[3-(1,1-difluoroethyl)phenyl]carbamoyl]-1-(4-methoxyphenyl)-3-methylpyrazol-5-yl] 4-piperidin-1-ylpiperidine-1-carboxylate?
The canonical SMILES for [4-[[3-(1,1-difluoroethyl)phenyl]carbamoyl]-1-(4-methoxyphenyl)-3-methylpyrazol-5-yl] 4-piperidin-1-ylpiperidine-1-carboxylate is COc1ccc(-n2nc(C)c(C(=O)Nc3cccc(C(C)(F)F)c3)c2OC(=O)N2CCC(N3CCCCC3)CC2)cc1.
What is the InChIKey of [4-[[3-(1,1-difluoroethyl)phenyl]carbamoyl]-1-(4-methoxyphenyl)-3-methylpyrazol-5-yl] 4-piperidin-1-ylpiperidine-1-carboxylate?
The InChIKey is ZAHWVPGHTIOSAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F2N5O4/c1-21-27(28(39)34-23-9-7-8-22(20-23)31(2,32)33)29(38(35-21)25-10-12-26(41-3)13-11-25)42-30(40)37-18-14-24(15-19-37)36-16-5-4-6-17-36/h7-13,20,24H,4-6,14-19H2,1-3H3,(H,34,39).
What are the key properties of [4-[[3-(1,1-difluoroethyl)phenyl]carbamoyl]-1-(4-methoxyphenyl)-3-methylpyrazol-5-yl] 4-piperidin-1-ylpiperidine-1-carboxylate?
[4-[[3-(1,1-difluoroethyl)phenyl]carbamoyl]-1-(4-methoxyphenyl)-3-methylpyrazol-5-yl] 4-piperidin-1-ylpiperidine-1-carboxylate has a molecular weight of 581.66 g/mol, XLogP of 6.00, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-(1,1-difluoroethyl)phenyl]carbamoyl]-1-(4-methoxyphenyl)-3-methylpyrazol-5-yl] 4-piperidin-1-ylpiperidine-1-carboxylate is sourced from PubChem (CID 155311044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).