1-cyclopropyl-1-[(3R)-1-(2-oxo-1H-pyrimidin-6-yl)piperidin-3-yl]-3-[(2,4,5-trifluorophenyl)methyl]urea

C20H22F3N5O2 — CID 168958305

IUPAC1-cyclopropyl-1-[(3R)-1-(2-oxo-1H-pyrimidin-6-yl)piperidin-3-yl]-3-[(2,4,5-trifluorophenyl)methyl]urea
SMILESO=C(NCc1cc(F)c(F)cc1F)N(C1CC1)[C@@H]1CCCN(c2ccnc(=O)[nH]2)C1
InChIInChI=1S/C20H22F3N5O2/c21-15-9-17(23)16(22)8-12(15)10-25-20(30)28(13-3-4-13)14-2-1-7-27(11-14)18-5-6-24-19(29)26-18/h5-6,8-9,13-14H,1-4,7,10-11H2,(H,25,30)(H,24,26,29)/t14-/m1/s1
InChIKeyFSKCQJDFCLPXJZ-CQSZACIVSA-N
MW421.42 g/mol
LogP2.53
Rot. Bonds5

About 1-cyclopropyl-1-[(3R)-1-(2-oxo-1H-pyrimidin-6-yl)piperidin-3-yl]-3-[(2,4,5-trifluorophenyl)methyl]urea

1-cyclopropyl-1-[(3R)-1-(2-oxo-1H-pyrimidin-6-yl)piperidin-3-yl]-3-[(2,4,5-trifluorophenyl)methyl]urea (PubChem CID 168958305) has the molecular formula C20H22F3N5O2 and a molecular weight of 421.42 g/mol. Its IUPAC name is 1-cyclopropyl-1-[(3R)-1-(2-oxo-1H-pyrimidin-6-yl)piperidin-3-yl]-3-[(2,4,5-trifluorophenyl)methyl]urea.

Molecular Properties

Compound Name1-cyclopropyl-1-[(3R)-1-(2-oxo-1H-pyrimidin-6-yl)piperidin-3-yl]-3-[(2,4,5-trifluorophenyl)methyl]urea
PubChem CID168958305
Molecular FormulaC20H22F3N5O2
Molecular Weight421.42 g/mol
Exact Mass421.17
IUPAC Name1-cyclopropyl-1-[(3R)-1-(2-oxo-1H-pyrimidin-6-yl)piperidin-3-yl]-3-[(2,4,5-trifluorophenyl)methyl]urea
SMILESO=C(NCc1cc(F)c(F)cc1F)N(C1CC1)[C@@H]1CCCN(c2ccnc(=O)[nH]2)C1
InChIInChI=1S/C20H22F3N5O2/c21-15-9-17(23)16(22)8-12(15)10-25-20(30)28(13-3-4-13)14-2-1-7-27(11-14)18-5-6-24-19(29)26-18/h5-6,8-9,13-14H,1-4,7,10-11H2,(H,25,30)(H,24,26,29)/t14-/m1/s1
InChIKeyFSKCQJDFCLPXJZ-CQSZACIVSA-N
XLogP2.53
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-1-[(3R)-1-(2-oxo-1H-pyrimidin-6-yl)piperidin-3-yl]-3-[(2,4,5-trifluorophenyl)methyl]urea?
The IUPAC name of 1-cyclopropyl-1-[(3R)-1-(2-oxo-1H-pyrimidin-6-yl)piperidin-3-yl]-3-[(2,4,5-trifluorophenyl)methyl]urea (CID 168958305) is 1-cyclopropyl-1-[(3R)-1-(2-oxo-1H-pyrimidin-6-yl)piperidin-3-yl]-3-[(2,4,5-trifluorophenyl)methyl]urea.
What is the SMILES notation for 1-cyclopropyl-1-[(3R)-1-(2-oxo-1H-pyrimidin-6-yl)piperidin-3-yl]-3-[(2,4,5-trifluorophenyl)methyl]urea?
The canonical SMILES for 1-cyclopropyl-1-[(3R)-1-(2-oxo-1H-pyrimidin-6-yl)piperidin-3-yl]-3-[(2,4,5-trifluorophenyl)methyl]urea is O=C(NCc1cc(F)c(F)cc1F)N(C1CC1)[C@@H]1CCCN(c2ccnc(=O)[nH]2)C1.
What is the InChIKey of 1-cyclopropyl-1-[(3R)-1-(2-oxo-1H-pyrimidin-6-yl)piperidin-3-yl]-3-[(2,4,5-trifluorophenyl)methyl]urea?
The InChIKey is FSKCQJDFCLPXJZ-CQSZACIVSA-N. The full InChI is InChI=1S/C20H22F3N5O2/c21-15-9-17(23)16(22)8-12(15)10-25-20(30)28(13-3-4-13)14-2-1-7-27(11-14)18-5-6-24-19(29)26-18/h5-6,8-9,13-14H,1-4,7,10-11H2,(H,25,30)(H,24,26,29)/t14-/m1/s1.
What are the key properties of 1-cyclopropyl-1-[(3R)-1-(2-oxo-1H-pyrimidin-6-yl)piperidin-3-yl]-3-[(2,4,5-trifluorophenyl)methyl]urea?
1-cyclopropyl-1-[(3R)-1-(2-oxo-1H-pyrimidin-6-yl)piperidin-3-yl]-3-[(2,4,5-trifluorophenyl)methyl]urea has a molecular weight of 421.42 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-1-[(3R)-1-(2-oxo-1H-pyrimidin-6-yl)piperidin-3-yl]-3-[(2,4,5-trifluorophenyl)methyl]urea is sourced from PubChem (CID 168958305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).