1-[5-[C-(3,4-difluorophenyl)-N-methylcarbonimidoyl]-1-methyl-3,6-dihydro-2H-pyridin-4-yl]-3-[(2S)-1-(4-hydroxypiperidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]urea

C26H37F2N5O3 — CID 89045019

IUPAC1-[5-[C-(3,4-difluorophenyl)-N-methylcarbonimidoyl]-1-methyl-3,6-dihydro-2H-pyridin-4-yl]-3-[(2S)-1-(4-hydroxypiperidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]urea
SMILESC/N=C(/C1=C(NC(=O)N[C@H](C(=O)N2CCC(O)CC2)C(C)(C)C)CCN(C)C1)c1ccc(F)c(F)c1
InChIInChI=1S/C26H37F2N5O3/c1-26(2,3)23(24(35)33-12-8-17(34)9-13-33)31-25(36)30-21-10-11-32(5)15-18(21)22(29-4)16-6-7-19(27)20(28)14-16/h6-7,14,17,23,34H,8-13,15H2,1-5H3,(H2,30,31,36)/b29-22+/t23-/m1/s1
InChIKeyPMGKWTUJIBZCLJ-DXWZWODXSA-N
MW505.61 g/mol
LogP2.67
Rot. Bonds5

About 1-[5-[C-(3,4-difluorophenyl)-N-methylcarbonimidoyl]-1-methyl-3,6-dihydro-2H-pyridin-4-yl]-3-[(2S)-1-(4-hydroxypiperidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]urea

1-[5-[C-(3,4-difluorophenyl)-N-methylcarbonimidoyl]-1-methyl-3,6-dihydro-2H-pyridin-4-yl]-3-[(2S)-1-(4-hydroxypiperidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]urea (PubChem CID 89045019) has the molecular formula C26H37F2N5O3 and a molecular weight of 505.61 g/mol. Its IUPAC name is 1-[5-[C-(3,4-difluorophenyl)-N-methylcarbonimidoyl]-1-methyl-3,6-dihydro-2H-pyridin-4-yl]-3-[(2S)-1-(4-hydroxypiperidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]urea.

Molecular Properties

Compound Name1-[5-[C-(3,4-difluorophenyl)-N-methylcarbonimidoyl]-1-methyl-3,6-dihydro-2H-pyridin-4-yl]-3-[(2S)-1-(4-hydroxypiperidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]urea
PubChem CID89045019
Molecular FormulaC26H37F2N5O3
Molecular Weight505.61 g/mol
Exact Mass505.29
IUPAC Name1-[5-[C-(3,4-difluorophenyl)-N-methylcarbonimidoyl]-1-methyl-3,6-dihydro-2H-pyridin-4-yl]-3-[(2S)-1-(4-hydroxypiperidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]urea
SMILESC/N=C(/C1=C(NC(=O)N[C@H](C(=O)N2CCC(O)CC2)C(C)(C)C)CCN(C)C1)c1ccc(F)c(F)c1
InChIInChI=1S/C26H37F2N5O3/c1-26(2,3)23(24(35)33-12-8-17(34)9-13-33)31-25(36)30-21-10-11-32(5)15-18(21)22(29-4)16-6-7-19(27)20(28)14-16/h6-7,14,17,23,34H,8-13,15H2,1-5H3,(H2,30,31,36)/b29-22+/t23-/m1/s1
InChIKeyPMGKWTUJIBZCLJ-DXWZWODXSA-N
XLogP2.67
TPSA97.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.61
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[C-(3,4-difluorophenyl)-N-methylcarbonimidoyl]-1-methyl-3,6-dihydro-2H-pyridin-4-yl]-3-[(2S)-1-(4-hydroxypiperidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]urea?
The IUPAC name of 1-[5-[C-(3,4-difluorophenyl)-N-methylcarbonimidoyl]-1-methyl-3,6-dihydro-2H-pyridin-4-yl]-3-[(2S)-1-(4-hydroxypiperidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]urea (CID 89045019) is 1-[5-[C-(3,4-difluorophenyl)-N-methylcarbonimidoyl]-1-methyl-3,6-dihydro-2H-pyridin-4-yl]-3-[(2S)-1-(4-hydroxypiperidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]urea.
What is the SMILES notation for 1-[5-[C-(3,4-difluorophenyl)-N-methylcarbonimidoyl]-1-methyl-3,6-dihydro-2H-pyridin-4-yl]-3-[(2S)-1-(4-hydroxypiperidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]urea?
The canonical SMILES for 1-[5-[C-(3,4-difluorophenyl)-N-methylcarbonimidoyl]-1-methyl-3,6-dihydro-2H-pyridin-4-yl]-3-[(2S)-1-(4-hydroxypiperidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]urea is C/N=C(/C1=C(NC(=O)N[C@H](C(=O)N2CCC(O)CC2)C(C)(C)C)CCN(C)C1)c1ccc(F)c(F)c1.
What is the InChIKey of 1-[5-[C-(3,4-difluorophenyl)-N-methylcarbonimidoyl]-1-methyl-3,6-dihydro-2H-pyridin-4-yl]-3-[(2S)-1-(4-hydroxypiperidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]urea?
The InChIKey is PMGKWTUJIBZCLJ-DXWZWODXSA-N. The full InChI is InChI=1S/C26H37F2N5O3/c1-26(2,3)23(24(35)33-12-8-17(34)9-13-33)31-25(36)30-21-10-11-32(5)15-18(21)22(29-4)16-6-7-19(27)20(28)14-16/h6-7,14,17,23,34H,8-13,15H2,1-5H3,(H2,30,31,36)/b29-22+/t23-/m1/s1.
What are the key properties of 1-[5-[C-(3,4-difluorophenyl)-N-methylcarbonimidoyl]-1-methyl-3,6-dihydro-2H-pyridin-4-yl]-3-[(2S)-1-(4-hydroxypiperidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]urea?
1-[5-[C-(3,4-difluorophenyl)-N-methylcarbonimidoyl]-1-methyl-3,6-dihydro-2H-pyridin-4-yl]-3-[(2S)-1-(4-hydroxypiperidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]urea has a molecular weight of 505.61 g/mol, XLogP of 2.67, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[C-(3,4-difluorophenyl)-N-methylcarbonimidoyl]-1-methyl-3,6-dihydro-2H-pyridin-4-yl]-3-[(2S)-1-(4-hydroxypiperidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]urea is sourced from PubChem (CID 89045019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).