N-[2-chloro-3-[(1-methyl-2,3-dihydrotetrazol-5-yl)carbamoyl]-6-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)pyridine-3-carboxamide

C17H12ClF6N7O3 — CID 168840864

IUPACN-[2-chloro-3-[(1-methyl-2,3-dihydrotetrazol-5-yl)carbamoyl]-6-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)pyridine-3-carboxamide
SMILESCN1NNN=C1NC(=O)c1ccc(OC(F)(F)F)c(NC(=O)c2cnccc2C(F)(F)F)c1Cl
InChIInChI=1S/C17H12ClF6N7O3/c1-31-15(28-29-30-31)27-13(32)7-2-3-10(34-17(22,23)24)12(11(7)18)26-14(33)8-6-25-5-4-9(8)16(19,20)21/h2-6,29-30H,1H3,(H,26,33)(H,27,28,32)
InChIKeyUSZXMGUZKBZTBU-UHFFFAOYSA-N
MW511.77 g/mol
LogP2.86
Rot. Bonds4

About N-[2-chloro-3-[(1-methyl-2,3-dihydrotetrazol-5-yl)carbamoyl]-6-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)pyridine-3-carboxamide

N-[2-chloro-3-[(1-methyl-2,3-dihydrotetrazol-5-yl)carbamoyl]-6-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 168840864) has the molecular formula C17H12ClF6N7O3 and a molecular weight of 511.77 g/mol. Its IUPAC name is N-[2-chloro-3-[(1-methyl-2,3-dihydrotetrazol-5-yl)carbamoyl]-6-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-chloro-3-[(1-methyl-2,3-dihydrotetrazol-5-yl)carbamoyl]-6-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID168840864
Molecular FormulaC17H12ClF6N7O3
Molecular Weight511.77 g/mol
Exact Mass511.06
IUPAC NameN-[2-chloro-3-[(1-methyl-2,3-dihydrotetrazol-5-yl)carbamoyl]-6-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)pyridine-3-carboxamide
SMILESCN1NNN=C1NC(=O)c1ccc(OC(F)(F)F)c(NC(=O)c2cnccc2C(F)(F)F)c1Cl
InChIInChI=1S/C17H12ClF6N7O3/c1-31-15(28-29-30-31)27-13(32)7-2-3-10(34-17(22,23)24)12(11(7)18)26-14(33)8-6-25-5-4-9(8)16(19,20)21/h2-6,29-30H,1H3,(H,26,33)(H,27,28,32)
InChIKeyUSZXMGUZKBZTBU-UHFFFAOYSA-N
XLogP2.86
TPSA119.98 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.77
LogP ≤ 52.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-3-[(1-methyl-2,3-dihydrotetrazol-5-yl)carbamoyl]-6-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of N-[2-chloro-3-[(1-methyl-2,3-dihydrotetrazol-5-yl)carbamoyl]-6-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)pyridine-3-carboxamide (CID 168840864) is N-[2-chloro-3-[(1-methyl-2,3-dihydrotetrazol-5-yl)carbamoyl]-6-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[2-chloro-3-[(1-methyl-2,3-dihydrotetrazol-5-yl)carbamoyl]-6-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for N-[2-chloro-3-[(1-methyl-2,3-dihydrotetrazol-5-yl)carbamoyl]-6-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)pyridine-3-carboxamide is CN1NNN=C1NC(=O)c1ccc(OC(F)(F)F)c(NC(=O)c2cnccc2C(F)(F)F)c1Cl.
What is the InChIKey of N-[2-chloro-3-[(1-methyl-2,3-dihydrotetrazol-5-yl)carbamoyl]-6-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is USZXMGUZKBZTBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF6N7O3/c1-31-15(28-29-30-31)27-13(32)7-2-3-10(34-17(22,23)24)12(11(7)18)26-14(33)8-6-25-5-4-9(8)16(19,20)21/h2-6,29-30H,1H3,(H,26,33)(H,27,28,32).
What are the key properties of N-[2-chloro-3-[(1-methyl-2,3-dihydrotetrazol-5-yl)carbamoyl]-6-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)pyridine-3-carboxamide?
N-[2-chloro-3-[(1-methyl-2,3-dihydrotetrazol-5-yl)carbamoyl]-6-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 511.77 g/mol, XLogP of 2.86, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-3-[(1-methyl-2,3-dihydrotetrazol-5-yl)carbamoyl]-6-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 168840864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).