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

C33H27ClF3N5O3 — CID 71739709

IUPACN-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-4-morpholin-4-yl-3-(trifluoromethyl)benzamide
SMILESCOc1cc(-c2nn(-c3cccc(NC(=O)c4ccc(N5CCOCC5)c(C(F)(F)F)c4)c3)cc2-c2ccncc2)ccc1Cl
InChIInChI=1S/C33H27ClF3N5O3/c1-44-30-18-22(5-7-28(30)34)31-26(21-9-11-38-12-10-21)20-42(40-31)25-4-2-3-24(19-25)39-32(43)23-6-8-29(27(17-23)33(35,36)37)41-13-15-45-16-14-41/h2-12,17-20H,13-16H2,1H3,(H,39,43)
InChIKeyKDESCVAKXJMELW-UHFFFAOYSA-N
MW634.06 g/mol
LogP7.37
Rot. Bonds7

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

N-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-4-morpholin-4-yl-3-(trifluoromethyl)benzamide (PubChem CID 71739709) has the molecular formula C33H27ClF3N5O3 and a molecular weight of 634.06 g/mol. Its IUPAC name is N-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-4-morpholin-4-yl-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-4-morpholin-4-yl-3-(trifluoromethyl)benzamide
PubChem CID71739709
Molecular FormulaC33H27ClF3N5O3
Molecular Weight634.06 g/mol
Exact Mass633.18
IUPAC NameN-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-4-morpholin-4-yl-3-(trifluoromethyl)benzamide
SMILESCOc1cc(-c2nn(-c3cccc(NC(=O)c4ccc(N5CCOCC5)c(C(F)(F)F)c4)c3)cc2-c2ccncc2)ccc1Cl
InChIInChI=1S/C33H27ClF3N5O3/c1-44-30-18-22(5-7-28(30)34)31-26(21-9-11-38-12-10-21)20-42(40-31)25-4-2-3-24(19-25)39-32(43)23-6-8-29(27(17-23)33(35,36)37)41-13-15-45-16-14-41/h2-12,17-20H,13-16H2,1H3,(H,39,43)
InChIKeyKDESCVAKXJMELW-UHFFFAOYSA-N
XLogP7.37
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.06
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-4-morpholin-4-yl-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-4-morpholin-4-yl-3-(trifluoromethyl)benzamide (CID 71739709) is N-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-4-morpholin-4-yl-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-4-morpholin-4-yl-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-4-morpholin-4-yl-3-(trifluoromethyl)benzamide is COc1cc(-c2nn(-c3cccc(NC(=O)c4ccc(N5CCOCC5)c(C(F)(F)F)c4)c3)cc2-c2ccncc2)ccc1Cl.
What is the InChIKey of N-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-4-morpholin-4-yl-3-(trifluoromethyl)benzamide?
The InChIKey is KDESCVAKXJMELW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27ClF3N5O3/c1-44-30-18-22(5-7-28(30)34)31-26(21-9-11-38-12-10-21)20-42(40-31)25-4-2-3-24(19-25)39-32(43)23-6-8-29(27(17-23)33(35,36)37)41-13-15-45-16-14-41/h2-12,17-20H,13-16H2,1H3,(H,39,43).
What are the key properties of N-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-4-morpholin-4-yl-3-(trifluoromethyl)benzamide?
N-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-4-morpholin-4-yl-3-(trifluoromethyl)benzamide has a molecular weight of 634.06 g/mol, XLogP of 7.37, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-4-morpholin-4-yl-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 71739709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).