benzyl (6S)-4-[1-(difluoromethyl)pyrazol-4-yl]-6-(4-methoxycarbonylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate

C25H23F2N3O4 — CID 170632864

IUPACbenzyl (6S)-4-[1-(difluoromethyl)pyrazol-4-yl]-6-(4-methoxycarbonylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOC(=O)c1ccc([C@@H]2C=C(c3cnn(C(F)F)c3)CCN2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C25H23F2N3O4/c1-33-23(31)19-9-7-18(8-10-19)22-13-20(21-14-28-30(15-21)24(26)27)11-12-29(22)25(32)34-16-17-5-3-2-4-6-17/h2-10,13-15,22,24H,11-12,16H2,1H3/t22-/m0/s1
InChIKeyZAOIBVHIVKVVEX-QFIPXVFZSA-N
MW467.47 g/mol
LogP5.23
Rot. Bonds6

About benzyl (6S)-4-[1-(difluoromethyl)pyrazol-4-yl]-6-(4-methoxycarbonylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate

benzyl (6S)-4-[1-(difluoromethyl)pyrazol-4-yl]-6-(4-methoxycarbonylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 170632864) has the molecular formula C25H23F2N3O4 and a molecular weight of 467.47 g/mol. Its IUPAC name is benzyl (6S)-4-[1-(difluoromethyl)pyrazol-4-yl]-6-(4-methoxycarbonylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (6S)-4-[1-(difluoromethyl)pyrazol-4-yl]-6-(4-methoxycarbonylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID170632864
Molecular FormulaC25H23F2N3O4
Molecular Weight467.47 g/mol
Exact Mass467.17
IUPAC Namebenzyl (6S)-4-[1-(difluoromethyl)pyrazol-4-yl]-6-(4-methoxycarbonylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOC(=O)c1ccc([C@@H]2C=C(c3cnn(C(F)F)c3)CCN2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C25H23F2N3O4/c1-33-23(31)19-9-7-18(8-10-19)22-13-20(21-14-28-30(15-21)24(26)27)11-12-29(22)25(32)34-16-17-5-3-2-4-6-17/h2-10,13-15,22,24H,11-12,16H2,1H3/t22-/m0/s1
InChIKeyZAOIBVHIVKVVEX-QFIPXVFZSA-N
XLogP5.23
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.47
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl (6S)-6-(4-methoxycarbonylphenyl)-4-(1,2-thiazol-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 170632772
benzyl (6S)-6-(4-methoxycarbonylphenyl)-4-thiophen-3-yl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 170632850
4-[(6S)-4-phenyl-1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-6-yl]benzoic acid
CID 170632818
benzyl (6S)-6-(4-methoxycarbonylphenyl)-4-(1,2-thiazol-5-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 170632763
benzyl 4-ethoxy-2-(4-methoxycarbonylphenyl)piperidine-1-carboxylate
CID 155892626
benzyl (2S,4S)-4-methoxy-2-(4-methoxycarbonylphenyl)piperidine-1-carboxylate
CID 121362645
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908
benzyl 3-(4-methoxycarbonylphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171968003
benzyl 3-(1-methylpyrazol-4-yl)cyclohex-2-ene-1-carboxylate
CID 156779866
benzyl 7-(4-methoxycarbonylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171967909
benzyl (2R,3S)-3-amino-2-methylazetidine-1-carboxylate
CID 170915415
benzyl (2S,4S)-2-(4-methoxycarbonylphenyl)-4-[2-(oxan-2-yloxy)ethoxy]piperidine-1-carboxylate
CID 164586218

Frequently Asked Questions

What is the IUPAC name of benzyl (6S)-4-[1-(difluoromethyl)pyrazol-4-yl]-6-(4-methoxycarbonylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of benzyl (6S)-4-[1-(difluoromethyl)pyrazol-4-yl]-6-(4-methoxycarbonylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 170632864) is benzyl (6S)-4-[1-(difluoromethyl)pyrazol-4-yl]-6-(4-methoxycarbonylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for benzyl (6S)-4-[1-(difluoromethyl)pyrazol-4-yl]-6-(4-methoxycarbonylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for benzyl (6S)-4-[1-(difluoromethyl)pyrazol-4-yl]-6-(4-methoxycarbonylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate is COC(=O)c1ccc([C@@H]2C=C(c3cnn(C(F)F)c3)CCN2C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl (6S)-4-[1-(difluoromethyl)pyrazol-4-yl]-6-(4-methoxycarbonylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is ZAOIBVHIVKVVEX-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H23F2N3O4/c1-33-23(31)19-9-7-18(8-10-19)22-13-20(21-14-28-30(15-21)24(26)27)11-12-29(22)25(32)34-16-17-5-3-2-4-6-17/h2-10,13-15,22,24H,11-12,16H2,1H3/t22-/m0/s1.
What are the key properties of benzyl (6S)-4-[1-(difluoromethyl)pyrazol-4-yl]-6-(4-methoxycarbonylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
benzyl (6S)-4-[1-(difluoromethyl)pyrazol-4-yl]-6-(4-methoxycarbonylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 467.47 g/mol, XLogP of 5.23, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (6S)-4-[1-(difluoromethyl)pyrazol-4-yl]-6-(4-methoxycarbonylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 170632864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).