N-[(2S)-2-amino-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]cyclopropanecarboxamide

C15H16ClF2N5O — CID 138544859

IUPACN-[(2S)-2-amino-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]cyclopropanecarboxamide
SMILESN[C@H](CNC(=O)C1CC1)c1ccc(Cl)c(-n2ncnc2C(F)F)c1
InChIInChI=1S/C15H16ClF2N5O/c16-10-4-3-9(11(19)6-20-15(24)8-1-2-8)5-12(10)23-14(13(17)18)21-7-22-23/h3-5,7-8,11,13H,1-2,6,19H2,(H,20,24)/t11-/m1/s1
InChIKeyYLKACXSCYSRNEM-LLVKDONJSA-N
MW355.78 g/mol
LogP2.38
Rot. Bonds6

About N-[(2S)-2-amino-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]cyclopropanecarboxamide

N-[(2S)-2-amino-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]cyclopropanecarboxamide (PubChem CID 138544859) has the molecular formula C15H16ClF2N5O and a molecular weight of 355.78 g/mol. Its IUPAC name is N-[(2S)-2-amino-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[(2S)-2-amino-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]cyclopropanecarboxamide
PubChem CID138544859
Molecular FormulaC15H16ClF2N5O
Molecular Weight355.78 g/mol
Exact Mass355.10
IUPAC NameN-[(2S)-2-amino-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]cyclopropanecarboxamide
SMILESN[C@H](CNC(=O)C1CC1)c1ccc(Cl)c(-n2ncnc2C(F)F)c1
InChIInChI=1S/C15H16ClF2N5O/c16-10-4-3-9(11(19)6-20-15(24)8-1-2-8)5-12(10)23-14(13(17)18)21-7-22-23/h3-5,7-8,11,13H,1-2,6,19H2,(H,20,24)/t11-/m1/s1
InChIKeyYLKACXSCYSRNEM-LLVKDONJSA-N
XLogP2.38
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.78
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-amino-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]cyclopropanecarboxamide?
The IUPAC name of N-[(2S)-2-amino-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]cyclopropanecarboxamide (CID 138544859) is N-[(2S)-2-amino-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[(2S)-2-amino-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]cyclopropanecarboxamide?
The canonical SMILES for N-[(2S)-2-amino-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]cyclopropanecarboxamide is N[C@H](CNC(=O)C1CC1)c1ccc(Cl)c(-n2ncnc2C(F)F)c1.
What is the InChIKey of N-[(2S)-2-amino-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]cyclopropanecarboxamide?
The InChIKey is YLKACXSCYSRNEM-LLVKDONJSA-N. The full InChI is InChI=1S/C15H16ClF2N5O/c16-10-4-3-9(11(19)6-20-15(24)8-1-2-8)5-12(10)23-14(13(17)18)21-7-22-23/h3-5,7-8,11,13H,1-2,6,19H2,(H,20,24)/t11-/m1/s1.
What are the key properties of N-[(2S)-2-amino-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]cyclopropanecarboxamide?
N-[(2S)-2-amino-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]cyclopropanecarboxamide has a molecular weight of 355.78 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-amino-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]cyclopropanecarboxamide is sourced from PubChem (CID 138544859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).