N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]acetamide

C18H16ClF2N5O — CID 9376172

IUPACN-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]acetamide
SMILESC[C@@H](NCC(=O)Nc1cc(Cl)ccc1-n1cncn1)c1ccc(F)c(F)c1
InChIInChI=1S/C18H16ClF2N5O/c1-11(12-2-4-14(20)15(21)6-12)23-8-18(27)25-16-7-13(19)3-5-17(16)26-10-22-9-24-26/h2-7,9-11,23H,8H2,1H3,(H,25,27)/t11-/m1/s1
InChIKeyFFAUMPOOELXDPG-LLVKDONJSA-N
MW391.81 g/mol
LogP3.49
Rot. Bonds6

About N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]acetamide

N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]acetamide (PubChem CID 9376172) has the molecular formula C18H16ClF2N5O and a molecular weight of 391.81 g/mol. Its IUPAC name is N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]acetamide.

Molecular Properties

Compound NameN-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]acetamide
PubChem CID9376172
Molecular FormulaC18H16ClF2N5O
Molecular Weight391.81 g/mol
Exact Mass391.10
IUPAC NameN-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]acetamide
SMILESC[C@@H](NCC(=O)Nc1cc(Cl)ccc1-n1cncn1)c1ccc(F)c(F)c1
InChIInChI=1S/C18H16ClF2N5O/c1-11(12-2-4-14(20)15(21)6-12)23-8-18(27)25-16-7-13(19)3-5-17(16)26-10-22-9-24-26/h2-7,9-11,23H,8H2,1H3,(H,25,27)/t11-/m1/s1
InChIKeyFFAUMPOOELXDPG-LLVKDONJSA-N
XLogP3.49
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.81
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl]-[(1R)-1-(3,4-difluorophenyl)ethyl]azanium
CID 9376171
2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 25495842
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[(4-fluorophenyl)-phenylmethyl]amino]acetamide
CID 60537022
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(2-fluorophenyl)sulfanylacetamide
CID 7964673
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]acetamide
CID 46566856
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]acetamide
CID 17464469
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(2,5-difluoroanilino)acetamide
CID 42069734
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(ethylamino)butanamide
CID 62838457
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(4-propan-2-ylphenoxy)acetamide
CID 41421726
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(2,5-dichloroanilino)acetamide
CID 37474179
[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 4-propan-2-ylbenzoate
CID 7969145
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(ethylamino)propanamide
CID 62833924

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]acetamide?
The IUPAC name of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]acetamide (CID 9376172) is N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]acetamide.
What is the SMILES notation for N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]acetamide?
The canonical SMILES for N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]acetamide is C[C@@H](NCC(=O)Nc1cc(Cl)ccc1-n1cncn1)c1ccc(F)c(F)c1.
What is the InChIKey of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]acetamide?
The InChIKey is FFAUMPOOELXDPG-LLVKDONJSA-N. The full InChI is InChI=1S/C18H16ClF2N5O/c1-11(12-2-4-14(20)15(21)6-12)23-8-18(27)25-16-7-13(19)3-5-17(16)26-10-22-9-24-26/h2-7,9-11,23H,8H2,1H3,(H,25,27)/t11-/m1/s1.
What are the key properties of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]acetamide?
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]acetamide has a molecular weight of 391.81 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]acetamide is sourced from PubChem (CID 9376172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).