N-[4-[N'-[(2R)-1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]carbamimidoyl]-2-pyridinyl]cyclopropanecarboxamide

C19H19ClF3N5O2 — CID 155416899

IUPACN-[4-[N'-[(2R)-1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]carbamimidoyl]-2-pyridinyl]cyclopropanecarboxamide
SMILESC[C@H](COc1ncc(C(F)(F)F)cc1Cl)/N=C(\N)c1ccnc(NC(=O)C2CC2)c1
InChIInChI=1S/C19H19ClF3N5O2/c1-10(9-30-18-14(20)7-13(8-26-18)19(21,22)23)27-16(24)12-4-5-25-15(6-12)28-17(29)11-2-3-11/h4-8,10-11H,2-3,9H2,1H3,(H2,24,27)(H,25,28,29)/t10-/m1/s1
InChIKeyXHCVEROAPVVDTJ-SNVBAGLBSA-N
MW441.84 g/mol
LogP3.67
Rot. Bonds7

About N-[4-[N'-[(2R)-1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]carbamimidoyl]-2-pyridinyl]cyclopropanecarboxamide

N-[4-[N'-[(2R)-1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]carbamimidoyl]-2-pyridinyl]cyclopropanecarboxamide (PubChem CID 155416899) has the molecular formula C19H19ClF3N5O2 and a molecular weight of 441.84 g/mol. Its IUPAC name is N-[4-[N'-[(2R)-1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]carbamimidoyl]-2-pyridinyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[N'-[(2R)-1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]carbamimidoyl]-2-pyridinyl]cyclopropanecarboxamide
PubChem CID155416899
Molecular FormulaC19H19ClF3N5O2
Molecular Weight441.84 g/mol
Exact Mass441.12
IUPAC NameN-[4-[N'-[(2R)-1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]carbamimidoyl]-2-pyridinyl]cyclopropanecarboxamide
SMILESC[C@H](COc1ncc(C(F)(F)F)cc1Cl)/N=C(\N)c1ccnc(NC(=O)C2CC2)c1
InChIInChI=1S/C19H19ClF3N5O2/c1-10(9-30-18-14(20)7-13(8-26-18)19(21,22)23)27-16(24)12-4-5-25-15(6-12)28-17(29)11-2-3-11/h4-8,10-11H,2-3,9H2,1H3,(H2,24,27)(H,25,28,29)/t10-/m1/s1
InChIKeyXHCVEROAPVVDTJ-SNVBAGLBSA-N
XLogP3.67
TPSA102.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.84
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[N'-[(2R)-1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]carbamimidoyl]-2-pyridinyl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[N'-[(2R)-1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]carbamimidoyl]-2-pyridinyl]cyclopropanecarboxamide (CID 155416899) is N-[4-[N'-[(2R)-1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]carbamimidoyl]-2-pyridinyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[N'-[(2R)-1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]carbamimidoyl]-2-pyridinyl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[N'-[(2R)-1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]carbamimidoyl]-2-pyridinyl]cyclopropanecarboxamide is C[C@H](COc1ncc(C(F)(F)F)cc1Cl)/N=C(\N)c1ccnc(NC(=O)C2CC2)c1.
What is the InChIKey of N-[4-[N'-[(2R)-1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]carbamimidoyl]-2-pyridinyl]cyclopropanecarboxamide?
The InChIKey is XHCVEROAPVVDTJ-SNVBAGLBSA-N. The full InChI is InChI=1S/C19H19ClF3N5O2/c1-10(9-30-18-14(20)7-13(8-26-18)19(21,22)23)27-16(24)12-4-5-25-15(6-12)28-17(29)11-2-3-11/h4-8,10-11H,2-3,9H2,1H3,(H2,24,27)(H,25,28,29)/t10-/m1/s1.
What are the key properties of N-[4-[N'-[(2R)-1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]carbamimidoyl]-2-pyridinyl]cyclopropanecarboxamide?
N-[4-[N'-[(2R)-1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]carbamimidoyl]-2-pyridinyl]cyclopropanecarboxamide has a molecular weight of 441.84 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[N'-[(2R)-1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]carbamimidoyl]-2-pyridinyl]cyclopropanecarboxamide is sourced from PubChem (CID 155416899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).