N-[(1R,2S)-1-[4-[6-(1-amino-2,2,2-trifluoroethyl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide

C18H17F6N3O2 — CID 86695448

IUPACN-[(1R,2S)-1-[4-[6-(1-amino-2,2,2-trifluoroethyl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide
SMILESNC(c1ccc(-c2ccc([C@@H](O)[C@@H](CF)NC(=O)C(F)F)cc2)cn1)C(F)(F)F
InChIInChI=1S/C18H17F6N3O2/c19-7-13(27-17(29)16(20)21)14(28)10-3-1-9(2-4-10)11-5-6-12(26-8-11)15(25)18(22,23)24/h1-6,8,13-16,28H,7,25H2,(H,27,29)/t13-,14-,15?/m1/s1
InChIKeyIAUWZXJTNGKPHY-GRKKQISMSA-N
MW421.34 g/mol
LogP3.06
Rot. Bonds7

About N-[(1R,2S)-1-[4-[6-(1-amino-2,2,2-trifluoroethyl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide

N-[(1R,2S)-1-[4-[6-(1-amino-2,2,2-trifluoroethyl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide (PubChem CID 86695448) has the molecular formula C18H17F6N3O2 and a molecular weight of 421.34 g/mol. Its IUPAC name is N-[(1R,2S)-1-[4-[6-(1-amino-2,2,2-trifluoroethyl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide.

Molecular Properties

Compound NameN-[(1R,2S)-1-[4-[6-(1-amino-2,2,2-trifluoroethyl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide
PubChem CID86695448
Molecular FormulaC18H17F6N3O2
Molecular Weight421.34 g/mol
Exact Mass421.12
IUPAC NameN-[(1R,2S)-1-[4-[6-(1-amino-2,2,2-trifluoroethyl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide
SMILESNC(c1ccc(-c2ccc([C@@H](O)[C@@H](CF)NC(=O)C(F)F)cc2)cn1)C(F)(F)F
InChIInChI=1S/C18H17F6N3O2/c19-7-13(27-17(29)16(20)21)14(28)10-3-1-9(2-4-10)11-5-6-12(26-8-11)15(25)18(22,23)24/h1-6,8,13-16,28H,7,25H2,(H,27,29)/t13-,14-,15?/m1/s1
InChIKeyIAUWZXJTNGKPHY-GRKKQISMSA-N
XLogP3.06
TPSA88.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.34
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-1-[4-[6-(1-amino-2,2,2-trifluoroethyl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide?
The IUPAC name of N-[(1R,2S)-1-[4-[6-(1-amino-2,2,2-trifluoroethyl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide (CID 86695448) is N-[(1R,2S)-1-[4-[6-(1-amino-2,2,2-trifluoroethyl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide.
What is the SMILES notation for N-[(1R,2S)-1-[4-[6-(1-amino-2,2,2-trifluoroethyl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide?
The canonical SMILES for N-[(1R,2S)-1-[4-[6-(1-amino-2,2,2-trifluoroethyl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide is NC(c1ccc(-c2ccc([C@@H](O)[C@@H](CF)NC(=O)C(F)F)cc2)cn1)C(F)(F)F.
What is the InChIKey of N-[(1R,2S)-1-[4-[6-(1-amino-2,2,2-trifluoroethyl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide?
The InChIKey is IAUWZXJTNGKPHY-GRKKQISMSA-N. The full InChI is InChI=1S/C18H17F6N3O2/c19-7-13(27-17(29)16(20)21)14(28)10-3-1-9(2-4-10)11-5-6-12(26-8-11)15(25)18(22,23)24/h1-6,8,13-16,28H,7,25H2,(H,27,29)/t13-,14-,15?/m1/s1.
What are the key properties of N-[(1R,2S)-1-[4-[6-(1-amino-2,2,2-trifluoroethyl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide?
N-[(1R,2S)-1-[4-[6-(1-amino-2,2,2-trifluoroethyl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide has a molecular weight of 421.34 g/mol, XLogP of 3.06, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-1-[4-[6-(1-amino-2,2,2-trifluoroethyl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide is sourced from PubChem (CID 86695448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).