N-[2-(benzylcarbamoylamino)-1,1,1,3,3,3-hexafluoropropan-2-yl]pyridine-3-carboxamide

C17H14F6N4O2 — CID 16764154

IUPACN-[2-(benzylcarbamoylamino)-1,1,1,3,3,3-hexafluoropropan-2-yl]pyridine-3-carboxamide
SMILESO=C(NCc1ccccc1)NC(NC(=O)c1cccnc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C17H14F6N4O2/c18-16(19,20)15(17(21,22)23,26-13(28)12-7-4-8-24-10-12)27-14(29)25-9-11-5-2-1-3-6-11/h1-8,10H,9H2,(H,26,28)(H2,25,27,29)
InChIKeyPXBHZTPWQYOJLF-UHFFFAOYSA-N
MW420.31 g/mol
LogP3.13
Rot. Bonds5

About N-[2-(benzylcarbamoylamino)-1,1,1,3,3,3-hexafluoropropan-2-yl]pyridine-3-carboxamide

N-[2-(benzylcarbamoylamino)-1,1,1,3,3,3-hexafluoropropan-2-yl]pyridine-3-carboxamide (PubChem CID 16764154) has the molecular formula C17H14F6N4O2 and a molecular weight of 420.31 g/mol. Its IUPAC name is N-[2-(benzylcarbamoylamino)-1,1,1,3,3,3-hexafluoropropan-2-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(benzylcarbamoylamino)-1,1,1,3,3,3-hexafluoropropan-2-yl]pyridine-3-carboxamide
PubChem CID16764154
Molecular FormulaC17H14F6N4O2
Molecular Weight420.31 g/mol
Exact Mass420.10
IUPAC NameN-[2-(benzylcarbamoylamino)-1,1,1,3,3,3-hexafluoropropan-2-yl]pyridine-3-carboxamide
SMILESO=C(NCc1ccccc1)NC(NC(=O)c1cccnc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C17H14F6N4O2/c18-16(19,20)15(17(21,22)23,26-13(28)12-7-4-8-24-10-12)27-14(29)25-9-11-5-2-1-3-6-11/h1-8,10H,9H2,(H,26,28)(H2,25,27,29)
InChIKeyPXBHZTPWQYOJLF-UHFFFAOYSA-N
XLogP3.13
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.31
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[1,1,1,3,3,3-hexafluoro-2-(pyridin-3-ylmethylamino)propan-2-yl]pyridine-3-carboxamide
CID 3695721
N-benzylpyridine-3-carboxamide chloride
CID 21204170
1-(pyridin-3-ylmethyl)-3-(trifluoromethyl)urea
CID 108865842
1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-(pyridin-3-ylmethyl)urea
CID 659564
N-(pyridin-3-ylmethyl)pyridine-3-carboxamide;hydrochloride
CID 110755498
N-[4-[[(2-phenylacetyl)amino]methyl]phenyl]pyridine-3-carboxamide
CID 108925504
N-[(4-phenylmethoxyphenyl)methyl]pyridine-3-carboxamide
CID 23130542
N-[2-[(N-benzyl-N'-methylcarbamimidoyl)amino]ethyl]pyridine-3-carboxamide
CID 110952536
N-[(4-tert-butylphenyl)methyl]pyridine-3-carboxamide;hydrochloride
CID 110779584
N-[(4-carbamoylphenyl)methyl]pyridine-3-carboxamide
CID 108766189
N-[(2S)-1-oxo-3-phenyl-1-(pyridin-4-ylmethylamino)propan-2-yl]pyridine-3-carboxamide
CID 42534610
N-(2-phenylpropan-2-yl)pyridine-3-carboxamide
CID 47444755

Frequently Asked Questions

What is the IUPAC name of N-[2-(benzylcarbamoylamino)-1,1,1,3,3,3-hexafluoropropan-2-yl]pyridine-3-carboxamide?
The IUPAC name of N-[2-(benzylcarbamoylamino)-1,1,1,3,3,3-hexafluoropropan-2-yl]pyridine-3-carboxamide (CID 16764154) is N-[2-(benzylcarbamoylamino)-1,1,1,3,3,3-hexafluoropropan-2-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[2-(benzylcarbamoylamino)-1,1,1,3,3,3-hexafluoropropan-2-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[2-(benzylcarbamoylamino)-1,1,1,3,3,3-hexafluoropropan-2-yl]pyridine-3-carboxamide is O=C(NCc1ccccc1)NC(NC(=O)c1cccnc1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of N-[2-(benzylcarbamoylamino)-1,1,1,3,3,3-hexafluoropropan-2-yl]pyridine-3-carboxamide?
The InChIKey is PXBHZTPWQYOJLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F6N4O2/c18-16(19,20)15(17(21,22)23,26-13(28)12-7-4-8-24-10-12)27-14(29)25-9-11-5-2-1-3-6-11/h1-8,10H,9H2,(H,26,28)(H2,25,27,29).
What are the key properties of N-[2-(benzylcarbamoylamino)-1,1,1,3,3,3-hexafluoropropan-2-yl]pyridine-3-carboxamide?
N-[2-(benzylcarbamoylamino)-1,1,1,3,3,3-hexafluoropropan-2-yl]pyridine-3-carboxamide has a molecular weight of 420.31 g/mol, XLogP of 3.13, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(benzylcarbamoylamino)-1,1,1,3,3,3-hexafluoropropan-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 16764154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).