1-[(3S,4S)-4-(2,6-difluoro-4-methoxyphenyl)-6-oxopiperidin-3-yl]-3-pyridin-4-ylurea

C18H18F2N4O3 — CID 134347603

IUPAC1-[(3S,4S)-4-(2,6-difluoro-4-methoxyphenyl)-6-oxopiperidin-3-yl]-3-pyridin-4-ylurea
SMILESCOc1cc(F)c([C@@H]2CC(=O)NC[C@H]2NC(=O)Nc2ccncc2)c(F)c1
InChIInChI=1S/C18H18F2N4O3/c1-27-11-6-13(19)17(14(20)7-11)12-8-16(25)22-9-15(12)24-18(26)23-10-2-4-21-5-3-10/h2-7,12,15H,8-9H2,1H3,(H,22,25)(H2,21,23,24,26)/t12-,15-/m1/s1
InChIKeyHROSGYCDLXQMTM-IUODEOHRSA-N
MW376.36 g/mol
LogP2.16
Rot. Bonds4

About 1-[(3S,4S)-4-(2,6-difluoro-4-methoxyphenyl)-6-oxopiperidin-3-yl]-3-pyridin-4-ylurea

1-[(3S,4S)-4-(2,6-difluoro-4-methoxyphenyl)-6-oxopiperidin-3-yl]-3-pyridin-4-ylurea (PubChem CID 134347603) has the molecular formula C18H18F2N4O3 and a molecular weight of 376.36 g/mol. Its IUPAC name is 1-[(3S,4S)-4-(2,6-difluoro-4-methoxyphenyl)-6-oxopiperidin-3-yl]-3-pyridin-4-ylurea.

Molecular Properties

Compound Name1-[(3S,4S)-4-(2,6-difluoro-4-methoxyphenyl)-6-oxopiperidin-3-yl]-3-pyridin-4-ylurea
PubChem CID134347603
Molecular FormulaC18H18F2N4O3
Molecular Weight376.36 g/mol
Exact Mass376.13
IUPAC Name1-[(3S,4S)-4-(2,6-difluoro-4-methoxyphenyl)-6-oxopiperidin-3-yl]-3-pyridin-4-ylurea
SMILESCOc1cc(F)c([C@@H]2CC(=O)NC[C@H]2NC(=O)Nc2ccncc2)c(F)c1
InChIInChI=1S/C18H18F2N4O3/c1-27-11-6-13(19)17(14(20)7-11)12-8-16(25)22-9-15(12)24-18(26)23-10-2-4-21-5-3-10/h2-7,12,15H,8-9H2,1H3,(H,22,25)(H2,21,23,24,26)/t12-,15-/m1/s1
InChIKeyHROSGYCDLXQMTM-IUODEOHRSA-N
XLogP2.16
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.36
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[(3S,4S)-4-(2,6-difluoro-4-methoxyphenyl)-6-oxopiperidin-3-yl]-3-pyridin-4-ylurea with MolForge

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Related Compounds

Rho-Kinase-IN-2
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1-[(3S,4R)-4-(3-fluoro-5-methoxy-2-pyridinyl)-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea
CID 122582983
N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyridin-4-ylcyclohexane-1-carboxamide
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cis-(1S,3R)-3-acetamido-N-[4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]cyclohexane-1-carboxamide
CID 53373586
2-[4-(6-Methoxypyridin-3-yl)cyclohexyl]amino-2-[1-(trans-3,4,5-trifluorocinnamoyl)-piperidin-4-yl]-acetamide
CID 57344315
4-[2-(4-Methoxyphenyl)phenyl]-N-(4-pyridinylmethyl)-1-piperazinehexanamide
CID 71061887
4-[2-(4-Methoxyphenyl)phenyl]-N-(2-pyridinylmethyl)-1-piperazinehexanamide
CID 71062035
4-[2-(4-Methoxyphenyl) phenyl]-N-(3-pyridinylmethyl)-1-piperazinehexanamide
CID 71062123
N-[(6-fluoro-3-pyridinyl)methyl]-6-[4-[2-(4-methoxyphenyl)phenyl]piperazin-1-yl]hexanamide
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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-4-(2,6-difluoro-4-methoxyphenyl)-6-oxopiperidin-3-yl]-3-pyridin-4-ylurea?
The IUPAC name of 1-[(3S,4S)-4-(2,6-difluoro-4-methoxyphenyl)-6-oxopiperidin-3-yl]-3-pyridin-4-ylurea (CID 134347603) is 1-[(3S,4S)-4-(2,6-difluoro-4-methoxyphenyl)-6-oxopiperidin-3-yl]-3-pyridin-4-ylurea.
What is the SMILES notation for 1-[(3S,4S)-4-(2,6-difluoro-4-methoxyphenyl)-6-oxopiperidin-3-yl]-3-pyridin-4-ylurea?
The canonical SMILES for 1-[(3S,4S)-4-(2,6-difluoro-4-methoxyphenyl)-6-oxopiperidin-3-yl]-3-pyridin-4-ylurea is COc1cc(F)c([C@@H]2CC(=O)NC[C@H]2NC(=O)Nc2ccncc2)c(F)c1.
What is the InChIKey of 1-[(3S,4S)-4-(2,6-difluoro-4-methoxyphenyl)-6-oxopiperidin-3-yl]-3-pyridin-4-ylurea?
The InChIKey is HROSGYCDLXQMTM-IUODEOHRSA-N. The full InChI is InChI=1S/C18H18F2N4O3/c1-27-11-6-13(19)17(14(20)7-11)12-8-16(25)22-9-15(12)24-18(26)23-10-2-4-21-5-3-10/h2-7,12,15H,8-9H2,1H3,(H,22,25)(H2,21,23,24,26)/t12-,15-/m1/s1.
What are the key properties of 1-[(3S,4S)-4-(2,6-difluoro-4-methoxyphenyl)-6-oxopiperidin-3-yl]-3-pyridin-4-ylurea?
1-[(3S,4S)-4-(2,6-difluoro-4-methoxyphenyl)-6-oxopiperidin-3-yl]-3-pyridin-4-ylurea has a molecular weight of 376.36 g/mol, XLogP of 2.16, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-4-(2,6-difluoro-4-methoxyphenyl)-6-oxopiperidin-3-yl]-3-pyridin-4-ylurea is sourced from PubChem (CID 134347603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).