2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide

C19H17ClF3N5O — CID 25495842

IUPAC2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
SMILESC[C@H](NCC(=O)Nc1cc(C(F)(F)F)ccc1-n1cncn1)c1cccc(Cl)c1
InChIInChI=1S/C19H17ClF3N5O/c1-12(13-3-2-4-15(20)7-13)25-9-18(29)27-16-8-14(19(21,22)23)5-6-17(16)28-11-24-10-26-28/h2-8,10-12,25H,9H2,1H3,(H,27,29)/t12-/m0/s1
InChIKeyYRRFUKCLNIBYCX-LBPRGKRZSA-N
MW423.83 g/mol
LogP4.23
Rot. Bonds6

About 2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide

2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide (PubChem CID 25495842) has the molecular formula C19H17ClF3N5O and a molecular weight of 423.83 g/mol. Its IUPAC name is 2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
PubChem CID25495842
Molecular FormulaC19H17ClF3N5O
Molecular Weight423.83 g/mol
Exact Mass423.11
IUPAC Name2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
SMILESC[C@H](NCC(=O)Nc1cc(C(F)(F)F)ccc1-n1cncn1)c1cccc(Cl)c1
InChIInChI=1S/C19H17ClF3N5O/c1-12(13-3-2-4-15(20)7-13)25-9-18(29)27-16-8-14(19(21,22)23)5-6-17(16)28-11-24-10-26-28/h2-8,10-12,25H,9H2,1H3,(H,27,29)/t12-/m0/s1
InChIKeyYRRFUKCLNIBYCX-LBPRGKRZSA-N
XLogP4.23
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.83
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(1S)-2-methyl-1-phenylpropyl]amino]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 9132535
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]acetamide
CID 9376172
N-methyl-2-[[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]amino]acetamide
CID 8772270
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]amino]acetamide
CID 71684957
2-bromo-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]propanamide
CID 67168193
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[(4-fluorophenyl)-phenylmethyl]amino]acetamide
CID 60537022
2-(2-methyl-3-nitroanilino)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 25343018
ethyl N-[2-methyl-3-[[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]amino]phenyl]carbamate
CID 55989211
2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 34673257
2-(2-chloro-5-methylphenoxy)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 8934525
2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 8767549
2-[[5-(2-phenylpropyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 112786655

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide (CID 25495842) is 2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide is C[C@H](NCC(=O)Nc1cc(C(F)(F)F)ccc1-n1cncn1)c1cccc(Cl)c1.
What is the InChIKey of 2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide?
The InChIKey is YRRFUKCLNIBYCX-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H17ClF3N5O/c1-12(13-3-2-4-15(20)7-13)25-9-18(29)27-16-8-14(19(21,22)23)5-6-17(16)28-11-24-10-26-28/h2-8,10-12,25H,9H2,1H3,(H,27,29)/t12-/m0/s1.
What are the key properties of 2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide?
2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide has a molecular weight of 423.83 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 25495842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).