2-fluoro-4-[4-[(4-fluorophenyl)methoxy]-3-(trifluoromethyl)phenyl]-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide

C37H27F5N4O3 — CID 90675380

IUPAC2-fluoro-4-[4-[(4-fluorophenyl)methoxy]-3-(trifluoromethyl)phenyl]-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide
SMILESO=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(-c2ccc(OCc3ccc(F)cc3)c(C(F)(F)F)c2)cc1F
InChIInChI=1S/C37H27F5N4O3/c38-26-9-5-22(6-10-26)21-49-34-12-8-23(17-30(34)37(40,41)42)24-7-11-29(31(39)18-24)35(47)46-33(36(48)45-27-13-15-43-16-14-27)19-25-20-44-32-4-2-1-3-28(25)32/h1-18,20,33,44H,19,21H2,(H,46,47)(H,43,45,48)/t33-/m1/s1
InChIKeyFGDNOIFBFFOLIE-MGBGTMOVSA-N
MW670.64 g/mol
LogP8.09
Rot. Bonds10

About 2-fluoro-4-[4-[(4-fluorophenyl)methoxy]-3-(trifluoromethyl)phenyl]-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide

2-fluoro-4-[4-[(4-fluorophenyl)methoxy]-3-(trifluoromethyl)phenyl]-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide (PubChem CID 90675380) has the molecular formula C37H27F5N4O3 and a molecular weight of 670.64 g/mol. Its IUPAC name is 2-fluoro-4-[4-[(4-fluorophenyl)methoxy]-3-(trifluoromethyl)phenyl]-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide.

Molecular Properties

Compound Name2-fluoro-4-[4-[(4-fluorophenyl)methoxy]-3-(trifluoromethyl)phenyl]-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide
PubChem CID90675380
Molecular FormulaC37H27F5N4O3
Molecular Weight670.64 g/mol
Exact Mass670.20
IUPAC Name2-fluoro-4-[4-[(4-fluorophenyl)methoxy]-3-(trifluoromethyl)phenyl]-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide
SMILESO=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(-c2ccc(OCc3ccc(F)cc3)c(C(F)(F)F)c2)cc1F
InChIInChI=1S/C37H27F5N4O3/c38-26-9-5-22(6-10-26)21-49-34-12-8-23(17-30(34)37(40,41)42)24-7-11-29(31(39)18-24)35(47)46-33(36(48)45-27-13-15-43-16-14-27)19-25-20-44-32-4-2-1-3-28(25)32/h1-18,20,33,44H,19,21H2,(H,46,47)(H,43,45,48)/t33-/m1/s1
InChIKeyFGDNOIFBFFOLIE-MGBGTMOVSA-N
XLogP8.09
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.64
LogP ≤ 58.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[4-[(4-fluorophenyl)methoxy]-3-(trifluoromethyl)phenyl]-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide?
The IUPAC name of 2-fluoro-4-[4-[(4-fluorophenyl)methoxy]-3-(trifluoromethyl)phenyl]-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide (CID 90675380) is 2-fluoro-4-[4-[(4-fluorophenyl)methoxy]-3-(trifluoromethyl)phenyl]-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide.
What is the SMILES notation for 2-fluoro-4-[4-[(4-fluorophenyl)methoxy]-3-(trifluoromethyl)phenyl]-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide?
The canonical SMILES for 2-fluoro-4-[4-[(4-fluorophenyl)methoxy]-3-(trifluoromethyl)phenyl]-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide is O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(-c2ccc(OCc3ccc(F)cc3)c(C(F)(F)F)c2)cc1F.
What is the InChIKey of 2-fluoro-4-[4-[(4-fluorophenyl)methoxy]-3-(trifluoromethyl)phenyl]-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide?
The InChIKey is FGDNOIFBFFOLIE-MGBGTMOVSA-N. The full InChI is InChI=1S/C37H27F5N4O3/c38-26-9-5-22(6-10-26)21-49-34-12-8-23(17-30(34)37(40,41)42)24-7-11-29(31(39)18-24)35(47)46-33(36(48)45-27-13-15-43-16-14-27)19-25-20-44-32-4-2-1-3-28(25)32/h1-18,20,33,44H,19,21H2,(H,46,47)(H,43,45,48)/t33-/m1/s1.
What are the key properties of 2-fluoro-4-[4-[(4-fluorophenyl)methoxy]-3-(trifluoromethyl)phenyl]-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide?
2-fluoro-4-[4-[(4-fluorophenyl)methoxy]-3-(trifluoromethyl)phenyl]-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide has a molecular weight of 670.64 g/mol, XLogP of 8.09, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[4-[(4-fluorophenyl)methoxy]-3-(trifluoromethyl)phenyl]-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide is sourced from PubChem (CID 90675380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).