N-[1-[4-[6-[(carbamoylamino)methyl]-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide

C18H19Cl2FN4O3 — CID 123677218

IUPACN-[1-[4-[6-[(carbamoylamino)methyl]-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide
SMILESNC(=O)NCc1ccc(-c2ccc(C(O)C(CF)NC(=O)C(Cl)Cl)cc2)cn1
InChIInChI=1S/C18H19Cl2FN4O3/c19-16(20)17(27)25-14(7-21)15(26)11-3-1-10(2-4-11)12-5-6-13(23-8-12)9-24-18(22)28/h1-6,8,14-16,26H,7,9H2,(H,25,27)(H3,22,24,28)
InChIKeyHWRSZPFYHVEKLY-UHFFFAOYSA-N
MW429.28 g/mol
LogP2.21
Rot. Bonds8

About N-[1-[4-[6-[(carbamoylamino)methyl]-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide

N-[1-[4-[6-[(carbamoylamino)methyl]-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide (PubChem CID 123677218) has the molecular formula C18H19Cl2FN4O3 and a molecular weight of 429.28 g/mol. Its IUPAC name is N-[1-[4-[6-[(carbamoylamino)methyl]-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide.

Molecular Properties

Compound NameN-[1-[4-[6-[(carbamoylamino)methyl]-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide
PubChem CID123677218
Molecular FormulaC18H19Cl2FN4O3
Molecular Weight429.28 g/mol
Exact Mass428.08
IUPAC NameN-[1-[4-[6-[(carbamoylamino)methyl]-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide
SMILESNC(=O)NCc1ccc(-c2ccc(C(O)C(CF)NC(=O)C(Cl)Cl)cc2)cn1
InChIInChI=1S/C18H19Cl2FN4O3/c19-16(20)17(27)25-14(7-21)15(26)11-3-1-10(2-4-11)12-5-6-13(23-8-12)9-24-18(22)28/h1-6,8,14-16,26H,7,9H2,(H,25,27)(H3,22,24,28)
InChIKeyHWRSZPFYHVEKLY-UHFFFAOYSA-N
XLogP2.21
TPSA117.34 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.28
LogP ≤ 52.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[4-(6-bromo-3-pyridinyl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide
CID 88924293
2,2-difluoro-N-[3-fluoro-1-hydroxy-1-[4-[6-[(methylcarbamoylamino)methyl]-3-pyridinyl]phenyl]propan-2-yl]acetamide
CID 123542134
2,2-dichloro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-[6-(imidazol-1-ylmethyl)-3-pyridinyl]phenyl]propan-2-yl]acetamide
CID 86695391
2,2-difluoro-N-[(1S,2S)-3-fluoro-1-hydroxy-1-[4-[6-(sulfamoylmethyl)-3-pyridinyl]phenyl]propan-2-yl]acetamide
CID 90074737
2,2-dichloro-N-[(1S,2S)-3-fluoro-1-hydroxy-1-[4-[6-(3-hydroxyoxetan-3-yl)-3-pyridinyl]phenyl]propan-2-yl]acetamide
CID 118549099
2,2-dichloro-N-[3-fluoro-1-[4-[6-(3-fluorooxetan-3-yl)-3-pyridinyl]phenyl]-1-hydroxypropan-2-yl]acetamide
CID 123506839
N-[1-[4-(4-aminosulfanylphenyl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide
CID 142806653
N-[1-[4-[5-(aminomethyl)thiophen-3-yl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide
CID 123867789
2,2-difluoro-N-[3-fluoro-1-hydroxy-1-[4-[6-(methylsulfonylmethyl)-3-pyridinyl]phenyl]propan-2-yl]acetamide
CID 123440196
2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-[6-[1-(methanesulfonamido)ethyl]-3-pyridinyl]phenyl]propan-2-yl]acetamide
CID 123653877
2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-(1,3,4-thiadiazol-2-yl)phenyl]propan-2-yl]acetamide
CID 10172443
N-[(1R,2S)-1-[4-(4-acetylphenyl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide
CID 58631081

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[6-[(carbamoylamino)methyl]-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide?
The IUPAC name of N-[1-[4-[6-[(carbamoylamino)methyl]-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide (CID 123677218) is N-[1-[4-[6-[(carbamoylamino)methyl]-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide.
What is the SMILES notation for N-[1-[4-[6-[(carbamoylamino)methyl]-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide?
The canonical SMILES for N-[1-[4-[6-[(carbamoylamino)methyl]-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide is NC(=O)NCc1ccc(-c2ccc(C(O)C(CF)NC(=O)C(Cl)Cl)cc2)cn1.
What is the InChIKey of N-[1-[4-[6-[(carbamoylamino)methyl]-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide?
The InChIKey is HWRSZPFYHVEKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2FN4O3/c19-16(20)17(27)25-14(7-21)15(26)11-3-1-10(2-4-11)12-5-6-13(23-8-12)9-24-18(22)28/h1-6,8,14-16,26H,7,9H2,(H,25,27)(H3,22,24,28).
What are the key properties of N-[1-[4-[6-[(carbamoylamino)methyl]-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide?
N-[1-[4-[6-[(carbamoylamino)methyl]-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide has a molecular weight of 429.28 g/mol, XLogP of 2.21, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[6-[(carbamoylamino)methyl]-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide is sourced from PubChem (CID 123677218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).