N-[(1S,2R)-4,4-difluoro-2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]cyclopentyl]-2-(triazol-2-yl)benzamide

C20H16F6N6O — CID 118308305

IUPACN-[(1S,2R)-4,4-difluoro-2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]cyclopentyl]-2-(triazol-2-yl)benzamide
SMILESO=C(N[C@H]1CC(F)(F)C[C@H]1Nc1ncc(C(F)(F)F)cc1F)c1ccccc1-n1nccn1
InChIInChI=1S/C20H16F6N6O/c21-13-7-11(20(24,25)26)10-27-17(13)30-14-8-19(22,23)9-15(14)31-18(33)12-3-1-2-4-16(12)32-28-5-6-29-32/h1-7,10,14-15H,8-9H2,(H,27,30)(H,31,33)/t14-,15+/m1/s1
InChIKeyCEUMPKROGDDTHP-CABCVRRESA-N
MW470.38 g/mol
LogP3.83
Rot. Bonds5

About N-[(1S,2R)-4,4-difluoro-2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]cyclopentyl]-2-(triazol-2-yl)benzamide

N-[(1S,2R)-4,4-difluoro-2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]cyclopentyl]-2-(triazol-2-yl)benzamide (PubChem CID 118308305) has the molecular formula C20H16F6N6O and a molecular weight of 470.38 g/mol. Its IUPAC name is N-[(1S,2R)-4,4-difluoro-2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]cyclopentyl]-2-(triazol-2-yl)benzamide.

Molecular Properties

Compound NameN-[(1S,2R)-4,4-difluoro-2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]cyclopentyl]-2-(triazol-2-yl)benzamide
PubChem CID118308305
Molecular FormulaC20H16F6N6O
Molecular Weight470.38 g/mol
Exact Mass470.13
IUPAC NameN-[(1S,2R)-4,4-difluoro-2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]cyclopentyl]-2-(triazol-2-yl)benzamide
SMILESO=C(N[C@H]1CC(F)(F)C[C@H]1Nc1ncc(C(F)(F)F)cc1F)c1ccccc1-n1nccn1
InChIInChI=1S/C20H16F6N6O/c21-13-7-11(20(24,25)26)10-27-17(13)30-14-8-19(22,23)9-15(14)31-18(33)12-3-1-2-4-16(12)32-28-5-6-29-32/h1-7,10,14-15H,8-9H2,(H,27,30)(H,31,33)/t14-,15+/m1/s1
InChIKeyCEUMPKROGDDTHP-CABCVRRESA-N
XLogP3.83
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.38
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-4,4-difluoro-2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]cyclopentyl]-2-(triazol-2-yl)benzamide?
The IUPAC name of N-[(1S,2R)-4,4-difluoro-2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]cyclopentyl]-2-(triazol-2-yl)benzamide (CID 118308305) is N-[(1S,2R)-4,4-difluoro-2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]cyclopentyl]-2-(triazol-2-yl)benzamide.
What is the SMILES notation for N-[(1S,2R)-4,4-difluoro-2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]cyclopentyl]-2-(triazol-2-yl)benzamide?
The canonical SMILES for N-[(1S,2R)-4,4-difluoro-2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]cyclopentyl]-2-(triazol-2-yl)benzamide is O=C(N[C@H]1CC(F)(F)C[C@H]1Nc1ncc(C(F)(F)F)cc1F)c1ccccc1-n1nccn1.
What is the InChIKey of N-[(1S,2R)-4,4-difluoro-2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]cyclopentyl]-2-(triazol-2-yl)benzamide?
The InChIKey is CEUMPKROGDDTHP-CABCVRRESA-N. The full InChI is InChI=1S/C20H16F6N6O/c21-13-7-11(20(24,25)26)10-27-17(13)30-14-8-19(22,23)9-15(14)31-18(33)12-3-1-2-4-16(12)32-28-5-6-29-32/h1-7,10,14-15H,8-9H2,(H,27,30)(H,31,33)/t14-,15+/m1/s1.
What are the key properties of N-[(1S,2R)-4,4-difluoro-2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]cyclopentyl]-2-(triazol-2-yl)benzamide?
N-[(1S,2R)-4,4-difluoro-2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]cyclopentyl]-2-(triazol-2-yl)benzamide has a molecular weight of 470.38 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-4,4-difluoro-2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]cyclopentyl]-2-(triazol-2-yl)benzamide is sourced from PubChem (CID 118308305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).