N,N-dimethyl-4-[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]piperazine-1-carboxamide

C18H22F3N7O2 — CID 37205591

IUPACN,N-dimethyl-4-[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]piperazine-1-carboxamide
SMILESCN(C)C(=O)N1CCN(CC(=O)Nc2cc(C(F)(F)F)ccc2-n2cncn2)CC1
InChIInChI=1S/C18H22F3N7O2/c1-25(2)17(30)27-7-5-26(6-8-27)10-16(29)24-14-9-13(18(19,20)21)3-4-15(14)28-12-22-11-23-28/h3-4,9,11-12H,5-8,10H2,1-2H3,(H,24,29)
InChIKeyJKRQIIZJMQAFQX-UHFFFAOYSA-N
MW425.42 g/mol
LogP1.52
Rot. Bonds4

About N,N-dimethyl-4-[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]piperazine-1-carboxamide

N,N-dimethyl-4-[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]piperazine-1-carboxamide (PubChem CID 37205591) has the molecular formula C18H22F3N7O2 and a molecular weight of 425.42 g/mol. Its IUPAC name is N,N-dimethyl-4-[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN,N-dimethyl-4-[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]piperazine-1-carboxamide
PubChem CID37205591
Molecular FormulaC18H22F3N7O2
Molecular Weight425.42 g/mol
Exact Mass425.18
IUPAC NameN,N-dimethyl-4-[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]piperazine-1-carboxamide
SMILESCN(C)C(=O)N1CCN(CC(=O)Nc2cc(C(F)(F)F)ccc2-n2cncn2)CC1
InChIInChI=1S/C18H22F3N7O2/c1-25(2)17(30)27-7-5-26(6-8-27)10-16(29)24-14-9-13(18(19,20)21)3-4-15(14)28-12-22-11-23-28/h3-4,9,11-12H,5-8,10H2,1-2H3,(H,24,29)
InChIKeyJKRQIIZJMQAFQX-UHFFFAOYSA-N
XLogP1.52
TPSA86.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.42
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(azocan-1-yl)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 8583671
2-[4-(propan-2-ylamino)piperidin-1-yl]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 56542806
2-[(3S)-3-methylpiperidin-1-yl]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 8903430
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]acetamide
CID 24618090
N-methyl-2-[[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]amino]acetamide
CID 8772270
2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 8767549
2-[[2-(diethylamino)-2-oxoethyl]-methylamino]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 8692735
2-(3,4-dihydro-2H-quinolin-1-yl)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 8686577
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 32706840
2-[[(2S)-butan-2-yl]-[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]amino]acetic acid
CID 124683822
2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 42114984
2-bromo-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]propanamide
CID 67168193

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]piperazine-1-carboxamide?
The IUPAC name of N,N-dimethyl-4-[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]piperazine-1-carboxamide (CID 37205591) is N,N-dimethyl-4-[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]piperazine-1-carboxamide.
What is the SMILES notation for N,N-dimethyl-4-[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]piperazine-1-carboxamide?
The canonical SMILES for N,N-dimethyl-4-[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]piperazine-1-carboxamide is CN(C)C(=O)N1CCN(CC(=O)Nc2cc(C(F)(F)F)ccc2-n2cncn2)CC1.
What is the InChIKey of N,N-dimethyl-4-[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]piperazine-1-carboxamide?
The InChIKey is JKRQIIZJMQAFQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N7O2/c1-25(2)17(30)27-7-5-26(6-8-27)10-16(29)24-14-9-13(18(19,20)21)3-4-15(14)28-12-22-11-23-28/h3-4,9,11-12H,5-8,10H2,1-2H3,(H,24,29).
What are the key properties of N,N-dimethyl-4-[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]piperazine-1-carboxamide?
N,N-dimethyl-4-[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]piperazine-1-carboxamide has a molecular weight of 425.42 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]piperazine-1-carboxamide is sourced from PubChem (CID 37205591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).