N-(2-aminoethyl)-3-chloro-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide

C18H17ClF3N7O — CID 170226932

IUPACN-(2-aminoethyl)-3-chloro-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide
SMILESCC(c1ncnn1-c1ncccn1)N(CCN)C(=O)c1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C18H17ClF3N7O/c1-11(15-26-10-27-29(15)17-24-4-2-5-25-17)28(6-3-23)16(30)12-7-13(18(20,21)22)9-14(19)8-12/h2,4-5,7-11H,3,6,23H2,1H3
InChIKeyOKFNRBVPLQDYPW-UHFFFAOYSA-N
MW439.83 g/mol
LogP2.89
Rot. Bonds6

About N-(2-aminoethyl)-3-chloro-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide

N-(2-aminoethyl)-3-chloro-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide (PubChem CID 170226932) has the molecular formula C18H17ClF3N7O and a molecular weight of 439.83 g/mol. Its IUPAC name is N-(2-aminoethyl)-3-chloro-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-3-chloro-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide
PubChem CID170226932
Molecular FormulaC18H17ClF3N7O
Molecular Weight439.83 g/mol
Exact Mass439.11
IUPAC NameN-(2-aminoethyl)-3-chloro-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide
SMILESCC(c1ncnn1-c1ncccn1)N(CCN)C(=O)c1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C18H17ClF3N7O/c1-11(15-26-10-27-29(15)17-24-4-2-5-25-17)28(6-3-23)16(30)12-7-13(18(20,21)22)9-14(19)8-12/h2,4-5,7-11H,3,6,23H2,1H3
InChIKeyOKFNRBVPLQDYPW-UHFFFAOYSA-N
XLogP2.89
TPSA102.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.83
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-chloro-N-(pyridin-2-ylmethyl)-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide
CID 146197535
3-chloro-N-(cyclopropylmethyl)-N-[1-[2-(5-fluoropyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide
CID 155434470
2-[3-chloro-5-(trifluoromethyl)phenyl]-N-(cyclopropylmethyl)-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]acetamide
CID 146189928
3-chloro-N-[1-[2-(5-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-N-(cyclopropylmethyl)-5-(trifluoromethyl)benzamide
CID 155434461
3-chloro-N-(cyclopropylmethyl)-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethylsulfanyl)benzamide
CID 139466728
3-isocyano-N-prop-2-ynyl-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide
CID 140882777
N-(cyclopropylmethyl)-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-3-(1,1,2,2-tetrafluoroethoxy)-5-(trifluoromethyl)benzamide
CID 156700711
3-chloro-N-[1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-N-ethyl-5-(trifluoromethyl)benzamide
CID 162496238
N-(cyclopropylmethyl)-3-[1-methyl-2-(trifluoromethyl)cyclopropyl]-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide
CID 161151358
N-(cyclopropylmethyl)-2-methyl-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-6-(trifluoromethyl)pyridine-4-carboxamide
CID 135195110
3-(methanethioylamino)-N-methyl-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide
CID 156701045
3-[ethyl-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]carbamoyl]-2,5-bis(trifluoromethyl)benzenesulfonic acid
CID 172561318

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-3-chloro-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of N-(2-aminoethyl)-3-chloro-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide (CID 170226932) is N-(2-aminoethyl)-3-chloro-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(2-aminoethyl)-3-chloro-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-(2-aminoethyl)-3-chloro-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide is CC(c1ncnn1-c1ncccn1)N(CCN)C(=O)c1cc(Cl)cc(C(F)(F)F)c1.
What is the InChIKey of N-(2-aminoethyl)-3-chloro-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide?
The InChIKey is OKFNRBVPLQDYPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF3N7O/c1-11(15-26-10-27-29(15)17-24-4-2-5-25-17)28(6-3-23)16(30)12-7-13(18(20,21)22)9-14(19)8-12/h2,4-5,7-11H,3,6,23H2,1H3.
What are the key properties of N-(2-aminoethyl)-3-chloro-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide?
N-(2-aminoethyl)-3-chloro-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide has a molecular weight of 439.83 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-3-chloro-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 170226932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).