1-(2-tert-butylphenyl)-3-[(3R)-4,4-difluoro-1-prop-2-enoylpiperidin-3-yl]urea

C19H25F2N3O2 — CID 172887719

IUPAC1-(2-tert-butylphenyl)-3-[(3R)-4,4-difluoro-1-prop-2-enoylpiperidin-3-yl]urea
SMILESC=CC(=O)N1CCC(F)(F)[C@H](NC(=O)Nc2ccccc2C(C)(C)C)C1
InChIInChI=1S/C19H25F2N3O2/c1-5-16(25)24-11-10-19(20,21)15(12-24)23-17(26)22-14-9-7-6-8-13(14)18(2,3)4/h5-9,15H,1,10-12H2,2-4H3,(H2,22,23,26)/t15-/m1/s1
InChIKeyHACAHOJFVWMULO-OAHLLOKOSA-N
MW365.42 g/mol
LogP3.53
Rot. Bonds3

About 1-(2-tert-butylphenyl)-3-[(3R)-4,4-difluoro-1-prop-2-enoylpiperidin-3-yl]urea

1-(2-tert-butylphenyl)-3-[(3R)-4,4-difluoro-1-prop-2-enoylpiperidin-3-yl]urea (PubChem CID 172887719) has the molecular formula C19H25F2N3O2 and a molecular weight of 365.42 g/mol. Its IUPAC name is 1-(2-tert-butylphenyl)-3-[(3R)-4,4-difluoro-1-prop-2-enoylpiperidin-3-yl]urea.

Molecular Properties

Compound Name1-(2-tert-butylphenyl)-3-[(3R)-4,4-difluoro-1-prop-2-enoylpiperidin-3-yl]urea
PubChem CID172887719
Molecular FormulaC19H25F2N3O2
Molecular Weight365.42 g/mol
Exact Mass365.19
IUPAC Name1-(2-tert-butylphenyl)-3-[(3R)-4,4-difluoro-1-prop-2-enoylpiperidin-3-yl]urea
SMILESC=CC(=O)N1CCC(F)(F)[C@H](NC(=O)Nc2ccccc2C(C)(C)C)C1
InChIInChI=1S/C19H25F2N3O2/c1-5-16(25)24-11-10-19(20,21)15(12-24)23-17(26)22-14-9-7-6-8-13(14)18(2,3)4/h5-9,15H,1,10-12H2,2-4H3,(H2,22,23,26)/t15-/m1/s1
InChIKeyHACAHOJFVWMULO-OAHLLOKOSA-N
XLogP3.53
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.42
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(3R)-4,4-difluoro-1-prop-2-enoylpiperidin-3-yl]-2-pyrrolidin-1-ylbenzamide
CID 172887707
N-[(3R)-4,4-difluoro-1-prop-2-enoylpiperidin-3-yl]-1-phenylmethanesulfonamide
CID 172887668
2-acetamido-N-(4,4-difluoro-1-prop-2-enoylpyrrolidin-3-yl)-2-(2-fluorophenyl)propanamide
CID 172894497
N-[(3R)-4,4-difluoro-1-prop-2-enoylpiperidin-3-yl]-3-[4-(trifluoromethyl)-3-pyridinyl]propanamide
CID 172887673
1-acetyl-N-(2-tert-butylphenyl)piperidine-4-carboxamide
CID 110686050
N-[(3R)-4,4-difluoro-1-prop-2-enoylpiperidin-3-yl]-3-(3,5-dimethylpyrazol-1-yl)propanamide
CID 172887676
1-(2-tert-butylphenyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
CID 49111082
N-[1-(2,3-dihydro-1-benzofuran-2-carbonyl)-4,4-difluoropiperidin-3-yl]prop-2-enamide
CID 172887594
1-acetyl-N-(2-tert-butylphenyl)piperidine-3-carboxamide
CID 110686139
1-[(3R)-4,4-difluoro-3-[(6-methoxypyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one
CID 172894726
N-(2-tert-butylphenyl)-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide
CID 3790965
N-(2-tert-butylphenyl)-1-methylpiperidine-4-carboxamide
CID 110693521

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butylphenyl)-3-[(3R)-4,4-difluoro-1-prop-2-enoylpiperidin-3-yl]urea?
The IUPAC name of 1-(2-tert-butylphenyl)-3-[(3R)-4,4-difluoro-1-prop-2-enoylpiperidin-3-yl]urea (CID 172887719) is 1-(2-tert-butylphenyl)-3-[(3R)-4,4-difluoro-1-prop-2-enoylpiperidin-3-yl]urea.
What is the SMILES notation for 1-(2-tert-butylphenyl)-3-[(3R)-4,4-difluoro-1-prop-2-enoylpiperidin-3-yl]urea?
The canonical SMILES for 1-(2-tert-butylphenyl)-3-[(3R)-4,4-difluoro-1-prop-2-enoylpiperidin-3-yl]urea is C=CC(=O)N1CCC(F)(F)[C@H](NC(=O)Nc2ccccc2C(C)(C)C)C1.
What is the InChIKey of 1-(2-tert-butylphenyl)-3-[(3R)-4,4-difluoro-1-prop-2-enoylpiperidin-3-yl]urea?
The InChIKey is HACAHOJFVWMULO-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H25F2N3O2/c1-5-16(25)24-11-10-19(20,21)15(12-24)23-17(26)22-14-9-7-6-8-13(14)18(2,3)4/h5-9,15H,1,10-12H2,2-4H3,(H2,22,23,26)/t15-/m1/s1.
What are the key properties of 1-(2-tert-butylphenyl)-3-[(3R)-4,4-difluoro-1-prop-2-enoylpiperidin-3-yl]urea?
1-(2-tert-butylphenyl)-3-[(3R)-4,4-difluoro-1-prop-2-enoylpiperidin-3-yl]urea has a molecular weight of 365.42 g/mol, XLogP of 3.53, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butylphenyl)-3-[(3R)-4,4-difluoro-1-prop-2-enoylpiperidin-3-yl]urea is sourced from PubChem (CID 172887719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).