N-[(3R,4S)-3-fluoro-1-[6-(3-fluoro-4-methylphenyl)pyrimidin-4-yl]piperidin-4-yl]acetamide

C18H20F2N4O — CID 158162102

IUPACN-[(3R,4S)-3-fluoro-1-[6-(3-fluoro-4-methylphenyl)pyrimidin-4-yl]piperidin-4-yl]acetamide
SMILESCC(=O)N[C@H]1CCN(c2cc(-c3ccc(C)c(F)c3)ncn2)C[C@H]1F
InChIInChI=1S/C18H20F2N4O/c1-11-3-4-13(7-14(11)19)17-8-18(22-10-21-17)24-6-5-16(15(20)9-24)23-12(2)25/h3-4,7-8,10,15-16H,5-6,9H2,1-2H3,(H,23,25)/t15-,16+/m1/s1
InChIKeyFWJYVNOVVLAQNU-CVEARBPZSA-N
MW346.38 g/mol
LogP2.64
Rot. Bonds3

About N-[(3R,4S)-3-fluoro-1-[6-(3-fluoro-4-methylphenyl)pyrimidin-4-yl]piperidin-4-yl]acetamide

N-[(3R,4S)-3-fluoro-1-[6-(3-fluoro-4-methylphenyl)pyrimidin-4-yl]piperidin-4-yl]acetamide (PubChem CID 158162102) has the molecular formula C18H20F2N4O and a molecular weight of 346.38 g/mol. Its IUPAC name is N-[(3R,4S)-3-fluoro-1-[6-(3-fluoro-4-methylphenyl)pyrimidin-4-yl]piperidin-4-yl]acetamide.

Molecular Properties

Compound NameN-[(3R,4S)-3-fluoro-1-[6-(3-fluoro-4-methylphenyl)pyrimidin-4-yl]piperidin-4-yl]acetamide
PubChem CID158162102
Molecular FormulaC18H20F2N4O
Molecular Weight346.38 g/mol
Exact Mass346.16
IUPAC NameN-[(3R,4S)-3-fluoro-1-[6-(3-fluoro-4-methylphenyl)pyrimidin-4-yl]piperidin-4-yl]acetamide
SMILESCC(=O)N[C@H]1CCN(c2cc(-c3ccc(C)c(F)c3)ncn2)C[C@H]1F
InChIInChI=1S/C18H20F2N4O/c1-11-3-4-13(7-14(11)19)17-8-18(22-10-21-17)24-6-5-16(15(20)9-24)23-12(2)25/h3-4,7-8,10,15-16H,5-6,9H2,1-2H3,(H,23,25)/t15-,16+/m1/s1
InChIKeyFWJYVNOVVLAQNU-CVEARBPZSA-N
XLogP2.64
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-3-fluoro-1-[6-(3-fluoro-4-methylphenyl)pyrimidin-4-yl]piperidin-4-yl]acetamide?
The IUPAC name of N-[(3R,4S)-3-fluoro-1-[6-(3-fluoro-4-methylphenyl)pyrimidin-4-yl]piperidin-4-yl]acetamide (CID 158162102) is N-[(3R,4S)-3-fluoro-1-[6-(3-fluoro-4-methylphenyl)pyrimidin-4-yl]piperidin-4-yl]acetamide.
What is the SMILES notation for N-[(3R,4S)-3-fluoro-1-[6-(3-fluoro-4-methylphenyl)pyrimidin-4-yl]piperidin-4-yl]acetamide?
The canonical SMILES for N-[(3R,4S)-3-fluoro-1-[6-(3-fluoro-4-methylphenyl)pyrimidin-4-yl]piperidin-4-yl]acetamide is CC(=O)N[C@H]1CCN(c2cc(-c3ccc(C)c(F)c3)ncn2)C[C@H]1F.
What is the InChIKey of N-[(3R,4S)-3-fluoro-1-[6-(3-fluoro-4-methylphenyl)pyrimidin-4-yl]piperidin-4-yl]acetamide?
The InChIKey is FWJYVNOVVLAQNU-CVEARBPZSA-N. The full InChI is InChI=1S/C18H20F2N4O/c1-11-3-4-13(7-14(11)19)17-8-18(22-10-21-17)24-6-5-16(15(20)9-24)23-12(2)25/h3-4,7-8,10,15-16H,5-6,9H2,1-2H3,(H,23,25)/t15-,16+/m1/s1.
What are the key properties of N-[(3R,4S)-3-fluoro-1-[6-(3-fluoro-4-methylphenyl)pyrimidin-4-yl]piperidin-4-yl]acetamide?
N-[(3R,4S)-3-fluoro-1-[6-(3-fluoro-4-methylphenyl)pyrimidin-4-yl]piperidin-4-yl]acetamide has a molecular weight of 346.38 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-3-fluoro-1-[6-(3-fluoro-4-methylphenyl)pyrimidin-4-yl]piperidin-4-yl]acetamide is sourced from PubChem (CID 158162102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).