N-[(4-chloro-2-fluorophenyl)methyl]-2-cyclopropyl-2-[(3S)-1-(6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]acetamide

C21H24ClFN4O2 — CID 177071419

IUPACN-[(4-chloro-2-fluorophenyl)methyl]-2-cyclopropyl-2-[(3S)-1-(6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]acetamide
SMILESO=C(NCc1ccc(Cl)cc1F)C(C1CC1)[C@@H]1CCCN(c2cc(=O)[nH]cn2)C1
InChIInChI=1S/C21H24ClFN4O2/c22-16-6-5-14(17(23)8-16)10-24-21(29)20(13-3-4-13)15-2-1-7-27(11-15)18-9-19(28)26-12-25-18/h5-6,8-9,12-13,15,20H,1-4,7,10-11H2,(H,24,29)(H,25,26,28)/t15-,20?/m1/s1
InChIKeyWBLIWMJDGPTSKZ-IWPPFLRJSA-N
MW418.90 g/mol
LogP3.12
Rot. Bonds6

About N-[(4-chloro-2-fluorophenyl)methyl]-2-cyclopropyl-2-[(3S)-1-(6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]acetamide

N-[(4-chloro-2-fluorophenyl)methyl]-2-cyclopropyl-2-[(3S)-1-(6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]acetamide (PubChem CID 177071419) has the molecular formula C21H24ClFN4O2 and a molecular weight of 418.90 g/mol. Its IUPAC name is N-[(4-chloro-2-fluorophenyl)methyl]-2-cyclopropyl-2-[(3S)-1-(6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(4-chloro-2-fluorophenyl)methyl]-2-cyclopropyl-2-[(3S)-1-(6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]acetamide
PubChem CID177071419
Molecular FormulaC21H24ClFN4O2
Molecular Weight418.90 g/mol
Exact Mass418.16
IUPAC NameN-[(4-chloro-2-fluorophenyl)methyl]-2-cyclopropyl-2-[(3S)-1-(6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]acetamide
SMILESO=C(NCc1ccc(Cl)cc1F)C(C1CC1)[C@@H]1CCCN(c2cc(=O)[nH]cn2)C1
InChIInChI=1S/C21H24ClFN4O2/c22-16-6-5-14(17(23)8-16)10-24-21(29)20(13-3-4-13)15-2-1-7-27(11-15)18-9-19(28)26-12-25-18/h5-6,8-9,12-13,15,20H,1-4,7,10-11H2,(H,24,29)(H,25,26,28)/t15-,20?/m1/s1
InChIKeyWBLIWMJDGPTSKZ-IWPPFLRJSA-N
XLogP3.12
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.90
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-cyano-2-fluoro-5-methylphenyl)methyl]-2-cyclopropyl-2-[(3S)-1-(2-oxo-1H-pyrimidin-6-yl)piperidin-3-yl]acetamide
CID 177071422
4-[3-[1-(methylamino)ethyl]piperidin-1-yl]-1H-pyrimidin-6-one
CID 137015715
(3R)-1-(6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxylic acid
CID 136914108
3-[(4-chloro-2-fluorophenyl)methyl]-1-cyclopropyl-1-[(3R)-1-(6-oxo-1H-1,3,5-triazin-2-yl)piperidin-3-yl]urea
CID 168958303
1-(6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxylic acid;hydrochloride
CID 139026681
4-[3-(ethylaminomethyl)piperidin-1-yl]-1H-pyrimidin-6-one
CID 136989738
3-[(4-chloro-2-fluorophenyl)methyl]-1-cyclopropyl-1-[(3R)-1-(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)piperidin-3-yl]urea
CID 170011355
N-[[1-(6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]methyl]pyridine-2-carboxamide
CID 137205321
(2R)-N-[(4-chloro-2-fluorophenyl)methyl]-2-(imidazol-1-ylmethyl)pyrrolidine-1-carboxamide
CID 124619820
4-(3-methylpiperidin-1-yl)-1H-pyrimidin-6-one
CID 136957371
4-(3-ethylpiperidin-1-yl)-1H-pyrimidin-6-one
CID 136957515
4-[3-(dimethylamino)piperidin-1-yl]-1H-pyrimidin-6-one
CID 136957980

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-2-fluorophenyl)methyl]-2-cyclopropyl-2-[(3S)-1-(6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]acetamide?
The IUPAC name of N-[(4-chloro-2-fluorophenyl)methyl]-2-cyclopropyl-2-[(3S)-1-(6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]acetamide (CID 177071419) is N-[(4-chloro-2-fluorophenyl)methyl]-2-cyclopropyl-2-[(3S)-1-(6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]acetamide.
What is the SMILES notation for N-[(4-chloro-2-fluorophenyl)methyl]-2-cyclopropyl-2-[(3S)-1-(6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]acetamide?
The canonical SMILES for N-[(4-chloro-2-fluorophenyl)methyl]-2-cyclopropyl-2-[(3S)-1-(6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]acetamide is O=C(NCc1ccc(Cl)cc1F)C(C1CC1)[C@@H]1CCCN(c2cc(=O)[nH]cn2)C1.
What is the InChIKey of N-[(4-chloro-2-fluorophenyl)methyl]-2-cyclopropyl-2-[(3S)-1-(6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]acetamide?
The InChIKey is WBLIWMJDGPTSKZ-IWPPFLRJSA-N. The full InChI is InChI=1S/C21H24ClFN4O2/c22-16-6-5-14(17(23)8-16)10-24-21(29)20(13-3-4-13)15-2-1-7-27(11-15)18-9-19(28)26-12-25-18/h5-6,8-9,12-13,15,20H,1-4,7,10-11H2,(H,24,29)(H,25,26,28)/t15-,20?/m1/s1.
What are the key properties of N-[(4-chloro-2-fluorophenyl)methyl]-2-cyclopropyl-2-[(3S)-1-(6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]acetamide?
N-[(4-chloro-2-fluorophenyl)methyl]-2-cyclopropyl-2-[(3S)-1-(6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]acetamide has a molecular weight of 418.90 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-2-fluorophenyl)methyl]-2-cyclopropyl-2-[(3S)-1-(6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]acetamide is sourced from PubChem (CID 177071419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).