N-[4-chloro-2-fluoro-6-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide

C27H16Cl2F7N9O3 — CID 88565713

IUPACN-[4-chloro-2-fluoro-6-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
SMILESO=C(NCc1cccc(OC(F)(F)F)c1)c1cc(Cl)cc(F)c1NC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ncccc1Cl
InChIInChI=1S/C27H16Cl2F7N9O3/c28-14-8-17(23(46)38-11-13-3-1-4-16(7-13)48-27(34,35)36)21(19(30)9-14)39-24(47)20-10-15(12-44-42-25(40-43-44)26(31,32)33)41-45(20)22-18(29)5-2-6-37-22/h1-10H,11-12H2,(H,38,46)(H,39,47)
InChIKeyJIEJFWIXUYFCHO-UHFFFAOYSA-N
MW718.38 g/mol
LogP5.85
Rot. Bonds9

About N-[4-chloro-2-fluoro-6-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide

N-[4-chloro-2-fluoro-6-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide (PubChem CID 88565713) has the molecular formula C27H16Cl2F7N9O3 and a molecular weight of 718.38 g/mol. Its IUPAC name is N-[4-chloro-2-fluoro-6-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-2-fluoro-6-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
PubChem CID88565713
Molecular FormulaC27H16Cl2F7N9O3
Molecular Weight718.38 g/mol
Exact Mass717.06
IUPAC NameN-[4-chloro-2-fluoro-6-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
SMILESO=C(NCc1cccc(OC(F)(F)F)c1)c1cc(Cl)cc(F)c1NC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ncccc1Cl
InChIInChI=1S/C27H16Cl2F7N9O3/c28-14-8-17(23(46)38-11-13-3-1-4-16(7-13)48-27(34,35)36)21(19(30)9-14)39-24(47)20-10-15(12-44-42-25(40-43-44)26(31,32)33)41-45(20)22-18(29)5-2-6-37-22/h1-10H,11-12H2,(H,38,46)(H,39,47)
InChIKeyJIEJFWIXUYFCHO-UHFFFAOYSA-N
XLogP5.85
TPSA141.74 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.38
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-fluoro-6-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide?
The IUPAC name of N-[4-chloro-2-fluoro-6-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide (CID 88565713) is N-[4-chloro-2-fluoro-6-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide.
What is the SMILES notation for N-[4-chloro-2-fluoro-6-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide?
The canonical SMILES for N-[4-chloro-2-fluoro-6-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide is O=C(NCc1cccc(OC(F)(F)F)c1)c1cc(Cl)cc(F)c1NC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ncccc1Cl.
What is the InChIKey of N-[4-chloro-2-fluoro-6-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide?
The InChIKey is JIEJFWIXUYFCHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16Cl2F7N9O3/c28-14-8-17(23(46)38-11-13-3-1-4-16(7-13)48-27(34,35)36)21(19(30)9-14)39-24(47)20-10-15(12-44-42-25(40-43-44)26(31,32)33)41-45(20)22-18(29)5-2-6-37-22/h1-10H,11-12H2,(H,38,46)(H,39,47).
What are the key properties of N-[4-chloro-2-fluoro-6-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide?
N-[4-chloro-2-fluoro-6-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide has a molecular weight of 718.38 g/mol, XLogP of 5.85, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-fluoro-6-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 88565713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).