N-[1-[3-(2-fluoroanilino)-3-oxopropyl]indol-5-yl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide

C28H27F4N5O3 — CID 57461810

IUPACN-[1-[3-(2-fluoroanilino)-3-oxopropyl]indol-5-yl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
SMILESCC1CCCN(c2nc(C(F)(F)F)c(C(=O)Nc3ccc4c(ccn4CCC(=O)Nc4ccccc4F)c3)o2)C1
InChIInChI=1S/C28H27F4N5O3/c1-17-5-4-12-37(16-17)27-35-25(28(30,31)32)24(40-27)26(39)33-19-8-9-22-18(15-19)10-13-36(22)14-11-23(38)34-21-7-3-2-6-20(21)29/h2-3,6-10,13,15,17H,4-5,11-12,14,16H2,1H3,(H,33,39)(H,34,38)
InChIKeyDSAPOHBVASUUQT-UHFFFAOYSA-N
MW557.55 g/mol
LogP6.30
Rot. Bonds7

About N-[1-[3-(2-fluoroanilino)-3-oxopropyl]indol-5-yl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide

N-[1-[3-(2-fluoroanilino)-3-oxopropyl]indol-5-yl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide (PubChem CID 57461810) has the molecular formula C28H27F4N5O3 and a molecular weight of 557.55 g/mol. Its IUPAC name is N-[1-[3-(2-fluoroanilino)-3-oxopropyl]indol-5-yl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-[3-(2-fluoroanilino)-3-oxopropyl]indol-5-yl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
PubChem CID57461810
Molecular FormulaC28H27F4N5O3
Molecular Weight557.55 g/mol
Exact Mass557.21
IUPAC NameN-[1-[3-(2-fluoroanilino)-3-oxopropyl]indol-5-yl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
SMILESCC1CCCN(c2nc(C(F)(F)F)c(C(=O)Nc3ccc4c(ccn4CCC(=O)Nc4ccccc4F)c3)o2)C1
InChIInChI=1S/C28H27F4N5O3/c1-17-5-4-12-37(16-17)27-35-25(28(30,31)32)24(40-27)26(39)33-19-8-9-22-18(15-19)10-13-36(22)14-11-23(38)34-21-7-3-2-6-20(21)29/h2-3,6-10,13,15,17H,4-5,11-12,14,16H2,1H3,(H,33,39)(H,34,38)
InChIKeyDSAPOHBVASUUQT-UHFFFAOYSA-N
XLogP6.30
TPSA92.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.55
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(2-fluoroanilino)-3-oxopropyl]indol-5-yl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
The IUPAC name of N-[1-[3-(2-fluoroanilino)-3-oxopropyl]indol-5-yl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide (CID 57461810) is N-[1-[3-(2-fluoroanilino)-3-oxopropyl]indol-5-yl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide.
What is the SMILES notation for N-[1-[3-(2-fluoroanilino)-3-oxopropyl]indol-5-yl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
The canonical SMILES for N-[1-[3-(2-fluoroanilino)-3-oxopropyl]indol-5-yl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide is CC1CCCN(c2nc(C(F)(F)F)c(C(=O)Nc3ccc4c(ccn4CCC(=O)Nc4ccccc4F)c3)o2)C1.
What is the InChIKey of N-[1-[3-(2-fluoroanilino)-3-oxopropyl]indol-5-yl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
The InChIKey is DSAPOHBVASUUQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F4N5O3/c1-17-5-4-12-37(16-17)27-35-25(28(30,31)32)24(40-27)26(39)33-19-8-9-22-18(15-19)10-13-36(22)14-11-23(38)34-21-7-3-2-6-20(21)29/h2-3,6-10,13,15,17H,4-5,11-12,14,16H2,1H3,(H,33,39)(H,34,38).
What are the key properties of N-[1-[3-(2-fluoroanilino)-3-oxopropyl]indol-5-yl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
N-[1-[3-(2-fluoroanilino)-3-oxopropyl]indol-5-yl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide has a molecular weight of 557.55 g/mol, XLogP of 6.30, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(2-fluoroanilino)-3-oxopropyl]indol-5-yl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 57461810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).