2-(1H-indol-3-yl)-N-[4-(pyridin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]phenyl]acetamide;2,2,2-trifluoroacetic acid

C30H22F6N4O4 — CID 53385147

IUPAC2-(1H-indol-3-yl)-N-[4-(pyridin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]phenyl]acetamide;2,2,2-trifluoroacetic acid
SMILESO=C(Cc1c[nH]c2ccccc12)Nc1ccc(Nc2cccnc2)c(-c2ccc(OC(F)(F)F)cc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H21F3N4O2.C2HF3O2/c29-28(30,31)37-22-10-7-18(8-11-22)24-15-20(9-12-26(24)34-21-4-3-13-32-17-21)35-27(36)14-19-16-33-25-6-2-1-5-23(19)25;3-2(4,5)1(6)7/h1-13,15-17,33-34H,14H2,(H,35,36);(H,6,7)
InChIKeyCVQMCKLPWOPCAQ-UHFFFAOYSA-N
MW616.52 g/mol
LogP7.69
Rot. Bonds7

About 2-(1H-indol-3-yl)-N-[4-(pyridin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]phenyl]acetamide;2,2,2-trifluoroacetic acid

2-(1H-indol-3-yl)-N-[4-(pyridin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]phenyl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 53385147) has the molecular formula C30H22F6N4O4 and a molecular weight of 616.52 g/mol. Its IUPAC name is 2-(1H-indol-3-yl)-N-[4-(pyridin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]phenyl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(1H-indol-3-yl)-N-[4-(pyridin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]phenyl]acetamide;2,2,2-trifluoroacetic acid
PubChem CID53385147
Molecular FormulaC30H22F6N4O4
Molecular Weight616.52 g/mol
Exact Mass616.15
IUPAC Name2-(1H-indol-3-yl)-N-[4-(pyridin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]phenyl]acetamide;2,2,2-trifluoroacetic acid
SMILESO=C(Cc1c[nH]c2ccccc12)Nc1ccc(Nc2cccnc2)c(-c2ccc(OC(F)(F)F)cc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H21F3N4O2.C2HF3O2/c29-28(30,31)37-22-10-7-18(8-11-22)24-15-20(9-12-26(24)34-21-4-3-13-32-17-21)35-27(36)14-19-16-33-25-6-2-1-5-23(19)25;3-2(4,5)1(6)7/h1-13,15-17,33-34H,14H2,(H,35,36);(H,6,7)
InChIKeyCVQMCKLPWOPCAQ-UHFFFAOYSA-N
XLogP7.69
TPSA116.34 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.52
LogP ≤ 57.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-indol-3-yl)-N-[4-(pyridin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]phenyl]acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(1H-indol-3-yl)-N-[4-(pyridin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]phenyl]acetamide;2,2,2-trifluoroacetic acid (CID 53385147) is 2-(1H-indol-3-yl)-N-[4-(pyridin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]phenyl]acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(1H-indol-3-yl)-N-[4-(pyridin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]phenyl]acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(1H-indol-3-yl)-N-[4-(pyridin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]phenyl]acetamide;2,2,2-trifluoroacetic acid is O=C(Cc1c[nH]c2ccccc12)Nc1ccc(Nc2cccnc2)c(-c2ccc(OC(F)(F)F)cc2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(1H-indol-3-yl)-N-[4-(pyridin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]phenyl]acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is CVQMCKLPWOPCAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F3N4O2.C2HF3O2/c29-28(30,31)37-22-10-7-18(8-11-22)24-15-20(9-12-26(24)34-21-4-3-13-32-17-21)35-27(36)14-19-16-33-25-6-2-1-5-23(19)25;3-2(4,5)1(6)7/h1-13,15-17,33-34H,14H2,(H,35,36);(H,6,7).
What are the key properties of 2-(1H-indol-3-yl)-N-[4-(pyridin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]phenyl]acetamide;2,2,2-trifluoroacetic acid?
2-(1H-indol-3-yl)-N-[4-(pyridin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]phenyl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 616.52 g/mol, XLogP of 7.69, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indol-3-yl)-N-[4-(pyridin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]phenyl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 53385147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).