N-[3-[3-(3-chloro-4-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3,5-bis(trifluoromethyl)benzamide

C30H19ClF6N4O2 — CID 155524993

IUPACN-[3-[3-(3-chloro-4-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3,5-bis(trifluoromethyl)benzamide
SMILESCOc1ccc(-c2nn(-c3cccc(NC(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)c3)cc2-c2ccncc2)cc1Cl
InChIInChI=1S/C30H19ClF6N4O2/c1-43-26-6-5-18(13-25(26)31)27-24(17-7-9-38-10-8-17)16-41(40-27)23-4-2-3-22(15-23)39-28(42)19-11-20(29(32,33)34)14-21(12-19)30(35,36)37/h2-16H,1H3,(H,39,42)
InChIKeyBTGFNPRJWOYRQL-UHFFFAOYSA-N
MW616.95 g/mol
LogP8.55
Rot. Bonds6

About N-[3-[3-(3-chloro-4-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3,5-bis(trifluoromethyl)benzamide

N-[3-[3-(3-chloro-4-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3,5-bis(trifluoromethyl)benzamide (PubChem CID 155524993) has the molecular formula C30H19ClF6N4O2 and a molecular weight of 616.95 g/mol. Its IUPAC name is N-[3-[3-(3-chloro-4-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[3-(3-chloro-4-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3,5-bis(trifluoromethyl)benzamide
PubChem CID155524993
Molecular FormulaC30H19ClF6N4O2
Molecular Weight616.95 g/mol
Exact Mass616.11
IUPAC NameN-[3-[3-(3-chloro-4-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3,5-bis(trifluoromethyl)benzamide
SMILESCOc1ccc(-c2nn(-c3cccc(NC(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)c3)cc2-c2ccncc2)cc1Cl
InChIInChI=1S/C30H19ClF6N4O2/c1-43-26-6-5-18(13-25(26)31)27-24(17-7-9-38-10-8-17)16-41(40-27)23-4-2-3-22(15-23)39-28(42)19-11-20(29(32,33)34)14-21(12-19)30(35,36)37/h2-16H,1H3,(H,39,42)
InChIKeyBTGFNPRJWOYRQL-UHFFFAOYSA-N
XLogP8.55
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.95
LogP ≤ 58.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(3-chloro-4-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[3-(3-chloro-4-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3,5-bis(trifluoromethyl)benzamide (CID 155524993) is N-[3-[3-(3-chloro-4-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[3-(3-chloro-4-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[3-(3-chloro-4-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3,5-bis(trifluoromethyl)benzamide is COc1ccc(-c2nn(-c3cccc(NC(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)c3)cc2-c2ccncc2)cc1Cl.
What is the InChIKey of N-[3-[3-(3-chloro-4-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is BTGFNPRJWOYRQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19ClF6N4O2/c1-43-26-6-5-18(13-25(26)31)27-24(17-7-9-38-10-8-17)16-41(40-27)23-4-2-3-22(15-23)39-28(42)19-11-20(29(32,33)34)14-21(12-19)30(35,36)37/h2-16H,1H3,(H,39,42).
What are the key properties of N-[3-[3-(3-chloro-4-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3,5-bis(trifluoromethyl)benzamide?
N-[3-[3-(3-chloro-4-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 616.95 g/mol, XLogP of 8.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(3-chloro-4-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 155524993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).