N-[1-[4-[3-amino-5-(difluoromethyl)-2-pyridinyl]phenyl]cyclopropyl]-4-fluorobenzamide

C22H18F3N3O — CID 155316108

IUPACN-[1-[4-[3-amino-5-(difluoromethyl)-2-pyridinyl]phenyl]cyclopropyl]-4-fluorobenzamide
SMILESNc1cc(C(F)F)cnc1-c1ccc(C2(NC(=O)c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C22H18F3N3O/c23-17-7-3-14(4-8-17)21(29)28-22(9-10-22)16-5-1-13(2-6-16)19-18(26)11-15(12-27-19)20(24)25/h1-8,11-12,20H,9-10,26H2,(H,28,29)
InChIKeyDONCBBJDGWZNIY-UHFFFAOYSA-N
MW397.40 g/mol
LogP4.83
Rot. Bonds5

About N-[1-[4-[3-amino-5-(difluoromethyl)-2-pyridinyl]phenyl]cyclopropyl]-4-fluorobenzamide

N-[1-[4-[3-amino-5-(difluoromethyl)-2-pyridinyl]phenyl]cyclopropyl]-4-fluorobenzamide (PubChem CID 155316108) has the molecular formula C22H18F3N3O and a molecular weight of 397.40 g/mol. Its IUPAC name is N-[1-[4-[3-amino-5-(difluoromethyl)-2-pyridinyl]phenyl]cyclopropyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[1-[4-[3-amino-5-(difluoromethyl)-2-pyridinyl]phenyl]cyclopropyl]-4-fluorobenzamide
PubChem CID155316108
Molecular FormulaC22H18F3N3O
Molecular Weight397.40 g/mol
Exact Mass397.14
IUPAC NameN-[1-[4-[3-amino-5-(difluoromethyl)-2-pyridinyl]phenyl]cyclopropyl]-4-fluorobenzamide
SMILESNc1cc(C(F)F)cnc1-c1ccc(C2(NC(=O)c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C22H18F3N3O/c23-17-7-3-14(4-8-17)21(29)28-22(9-10-22)16-5-1-13(2-6-16)19-18(26)11-15(12-27-19)20(24)25/h1-8,11-12,20H,9-10,26H2,(H,28,29)
InChIKeyDONCBBJDGWZNIY-UHFFFAOYSA-N
XLogP4.83
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.40
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[3-amino-5-(difluoromethyl)-2-pyridinyl]phenyl]cyclopropyl]-4-fluorobenzamide?
The IUPAC name of N-[1-[4-[3-amino-5-(difluoromethyl)-2-pyridinyl]phenyl]cyclopropyl]-4-fluorobenzamide (CID 155316108) is N-[1-[4-[3-amino-5-(difluoromethyl)-2-pyridinyl]phenyl]cyclopropyl]-4-fluorobenzamide.
What is the SMILES notation for N-[1-[4-[3-amino-5-(difluoromethyl)-2-pyridinyl]phenyl]cyclopropyl]-4-fluorobenzamide?
The canonical SMILES for N-[1-[4-[3-amino-5-(difluoromethyl)-2-pyridinyl]phenyl]cyclopropyl]-4-fluorobenzamide is Nc1cc(C(F)F)cnc1-c1ccc(C2(NC(=O)c3ccc(F)cc3)CC2)cc1.
What is the InChIKey of N-[1-[4-[3-amino-5-(difluoromethyl)-2-pyridinyl]phenyl]cyclopropyl]-4-fluorobenzamide?
The InChIKey is DONCBBJDGWZNIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O/c23-17-7-3-14(4-8-17)21(29)28-22(9-10-22)16-5-1-13(2-6-16)19-18(26)11-15(12-27-19)20(24)25/h1-8,11-12,20H,9-10,26H2,(H,28,29).
What are the key properties of N-[1-[4-[3-amino-5-(difluoromethyl)-2-pyridinyl]phenyl]cyclopropyl]-4-fluorobenzamide?
N-[1-[4-[3-amino-5-(difluoromethyl)-2-pyridinyl]phenyl]cyclopropyl]-4-fluorobenzamide has a molecular weight of 397.40 g/mol, XLogP of 4.83, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[3-amino-5-(difluoromethyl)-2-pyridinyl]phenyl]cyclopropyl]-4-fluorobenzamide is sourced from PubChem (CID 155316108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).