2-chloro-3-(2-ethylbutanoylamino)-N-(1-methyltetrazol-5-yl)-4-(trifluoromethoxy)benzamide

C16H18ClF3N6O3 — CID 168841030

IUPAC2-chloro-3-(2-ethylbutanoylamino)-N-(1-methyltetrazol-5-yl)-4-(trifluoromethoxy)benzamide
SMILESCCC(CC)C(=O)Nc1c(OC(F)(F)F)ccc(C(=O)Nc2nnnn2C)c1Cl
InChIInChI=1S/C16H18ClF3N6O3/c1-4-8(5-2)13(27)21-12-10(29-16(18,19)20)7-6-9(11(12)17)14(28)22-15-23-24-25-26(15)3/h6-8H,4-5H2,1-3H3,(H,21,27)(H,22,23,25,28)
InChIKeyBMMGZNWKTDTVEE-UHFFFAOYSA-N
MW434.81 g/mol
LogP3.39
Rot. Bonds7

About 2-chloro-3-(2-ethylbutanoylamino)-N-(1-methyltetrazol-5-yl)-4-(trifluoromethoxy)benzamide

2-chloro-3-(2-ethylbutanoylamino)-N-(1-methyltetrazol-5-yl)-4-(trifluoromethoxy)benzamide (PubChem CID 168841030) has the molecular formula C16H18ClF3N6O3 and a molecular weight of 434.81 g/mol. Its IUPAC name is 2-chloro-3-(2-ethylbutanoylamino)-N-(1-methyltetrazol-5-yl)-4-(trifluoromethoxy)benzamide.

Molecular Properties

Compound Name2-chloro-3-(2-ethylbutanoylamino)-N-(1-methyltetrazol-5-yl)-4-(trifluoromethoxy)benzamide
PubChem CID168841030
Molecular FormulaC16H18ClF3N6O3
Molecular Weight434.81 g/mol
Exact Mass434.11
IUPAC Name2-chloro-3-(2-ethylbutanoylamino)-N-(1-methyltetrazol-5-yl)-4-(trifluoromethoxy)benzamide
SMILESCCC(CC)C(=O)Nc1c(OC(F)(F)F)ccc(C(=O)Nc2nnnn2C)c1Cl
InChIInChI=1S/C16H18ClF3N6O3/c1-4-8(5-2)13(27)21-12-10(29-16(18,19)20)7-6-9(11(12)17)14(28)22-15-23-24-25-26(15)3/h6-8H,4-5H2,1-3H3,(H,21,27)(H,22,23,25,28)
InChIKeyBMMGZNWKTDTVEE-UHFFFAOYSA-N
XLogP3.39
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.81
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-chloro-3-(methylamino)-N-(1-methyltetrazol-5-yl)-4-(trifluoromethoxy)benzamide
CID 168840928
N-[2-chloro-3-[(1-methyltetrazol-5-yl)carbamoyl]-6-(trifluoromethoxy)phenyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide
CID 168841016
2-chloro-N-(1-ethyltetrazol-5-yl)-3-(2-methylpropanoylamino)-4-(trifluoromethoxy)benzamide
CID 168841014
N-[2-chloro-3-[(1-methyltetrazol-5-yl)carbamoyl]-6-(trifluoromethoxy)phenyl]-2-methylpyridine-4-carboxamide
CID 168841046
2-chloro-3-(methylsulfanylmethyl)-N-(1-methyltetrazol-5-yl)-4-(trifluoromethoxy)benzamide
CID 177043628
2-chloro-N-(1-ethyl-2,3-dihydrotetrazol-5-yl)-3-[2-(methoxymethyl)butanoylamino]-4-(trifluoromethoxy)benzamide
CID 168841097
3-amino-2-chloro-N-(1-ethyltetrazol-5-yl)-4-(trifluoromethoxy)benzamide
CID 164529259
2-chloro-3-[(3,5-dichlorobenzoyl)amino]-4-(difluoromethoxy)-N-(1-methyltetrazol-5-yl)benzamide
CID 168840880
2-chloro-N-(1-ethyl-2,3-dihydrotetrazol-5-yl)-3-(2-methoxypropanoylamino)-4-(trifluoromethoxy)benzamide
CID 168840878
2-chloro-3-ethylsulfonyl-N-(1-methyltetrazol-5-yl)-4-(2,2,2-trifluoroethyl)benzamide
CID 166505084
3-acetamido-2-chloro-N-(1-propyl-2,3-dihydrotetrazol-5-yl)-4-(trifluoromethoxy)benzamide
CID 168840965
2-chloro-3-[(2-ethoxyacetyl)amino]-N-(1-methyl-2,3-dihydrotetrazol-5-yl)-4-(trifluoromethoxy)benzamide
CID 168840996

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-(2-ethylbutanoylamino)-N-(1-methyltetrazol-5-yl)-4-(trifluoromethoxy)benzamide?
The IUPAC name of 2-chloro-3-(2-ethylbutanoylamino)-N-(1-methyltetrazol-5-yl)-4-(trifluoromethoxy)benzamide (CID 168841030) is 2-chloro-3-(2-ethylbutanoylamino)-N-(1-methyltetrazol-5-yl)-4-(trifluoromethoxy)benzamide.
What is the SMILES notation for 2-chloro-3-(2-ethylbutanoylamino)-N-(1-methyltetrazol-5-yl)-4-(trifluoromethoxy)benzamide?
The canonical SMILES for 2-chloro-3-(2-ethylbutanoylamino)-N-(1-methyltetrazol-5-yl)-4-(trifluoromethoxy)benzamide is CCC(CC)C(=O)Nc1c(OC(F)(F)F)ccc(C(=O)Nc2nnnn2C)c1Cl.
What is the InChIKey of 2-chloro-3-(2-ethylbutanoylamino)-N-(1-methyltetrazol-5-yl)-4-(trifluoromethoxy)benzamide?
The InChIKey is BMMGZNWKTDTVEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClF3N6O3/c1-4-8(5-2)13(27)21-12-10(29-16(18,19)20)7-6-9(11(12)17)14(28)22-15-23-24-25-26(15)3/h6-8H,4-5H2,1-3H3,(H,21,27)(H,22,23,25,28).
What are the key properties of 2-chloro-3-(2-ethylbutanoylamino)-N-(1-methyltetrazol-5-yl)-4-(trifluoromethoxy)benzamide?
2-chloro-3-(2-ethylbutanoylamino)-N-(1-methyltetrazol-5-yl)-4-(trifluoromethoxy)benzamide has a molecular weight of 434.81 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(2-ethylbutanoylamino)-N-(1-methyltetrazol-5-yl)-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 168841030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).