N-[3-acetyl-1-[2-[[2-[3-(2-chlorophenyl)-2-fluoroanilino]-2-oxoethyl]-[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide

C35H35ClF3N5O5 — CID 130299741

IUPACN-[3-acetyl-1-[2-[[2-[3-(2-chlorophenyl)-2-fluoroanilino]-2-oxoethyl]-[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide
SMILESCC(=O)c1cn(CC(=O)N(CC(=O)Nc2cccc(-c3ccccc3Cl)c2F)[C@H](C)CO)c2ccc(NC(=O)N3CCCC(F)(F)C3)cc12
InChIInChI=1S/C35H35ClF3N5O5/c1-21(19-45)44(17-31(47)41-29-10-5-8-25(33(29)37)24-7-3-4-9-28(24)36)32(48)18-43-16-27(22(2)46)26-15-23(11-12-30(26)43)40-34(49)42-14-6-13-35(38,39)20-42/h3-5,7-12,15-16,21,45H,6,13-14,17-20H2,1-2H3,(H,40,49)(H,41,47)/t21-/m1/s1
InChIKeyOWIGTNIDGXPZQH-OAQYLSRUSA-N
MW698.14 g/mol
LogP6.41
Rot. Bonds10

About N-[3-acetyl-1-[2-[[2-[3-(2-chlorophenyl)-2-fluoroanilino]-2-oxoethyl]-[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide

N-[3-acetyl-1-[2-[[2-[3-(2-chlorophenyl)-2-fluoroanilino]-2-oxoethyl]-[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide (PubChem CID 130299741) has the molecular formula C35H35ClF3N5O5 and a molecular weight of 698.14 g/mol. Its IUPAC name is N-[3-acetyl-1-[2-[[2-[3-(2-chlorophenyl)-2-fluoroanilino]-2-oxoethyl]-[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide.

Molecular Properties

Compound NameN-[3-acetyl-1-[2-[[2-[3-(2-chlorophenyl)-2-fluoroanilino]-2-oxoethyl]-[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide
PubChem CID130299741
Molecular FormulaC35H35ClF3N5O5
Molecular Weight698.14 g/mol
Exact Mass697.23
IUPAC NameN-[3-acetyl-1-[2-[[2-[3-(2-chlorophenyl)-2-fluoroanilino]-2-oxoethyl]-[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide
SMILESCC(=O)c1cn(CC(=O)N(CC(=O)Nc2cccc(-c3ccccc3Cl)c2F)[C@H](C)CO)c2ccc(NC(=O)N3CCCC(F)(F)C3)cc12
InChIInChI=1S/C35H35ClF3N5O5/c1-21(19-45)44(17-31(47)41-29-10-5-8-25(33(29)37)24-7-3-4-9-28(24)36)32(48)18-43-16-27(22(2)46)26-15-23(11-12-30(26)43)40-34(49)42-14-6-13-35(38,39)20-42/h3-5,7-12,15-16,21,45H,6,13-14,17-20H2,1-2H3,(H,40,49)(H,41,47)/t21-/m1/s1
InChIKeyOWIGTNIDGXPZQH-OAQYLSRUSA-N
XLogP6.41
TPSA123.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.14
LogP ≤ 56.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-acetyl-1-[2-[[2-[3-(2-chlorophenyl)-2-fluoroanilino]-2-oxoethyl]-[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide?
The IUPAC name of N-[3-acetyl-1-[2-[[2-[3-(2-chlorophenyl)-2-fluoroanilino]-2-oxoethyl]-[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide (CID 130299741) is N-[3-acetyl-1-[2-[[2-[3-(2-chlorophenyl)-2-fluoroanilino]-2-oxoethyl]-[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide.
What is the SMILES notation for N-[3-acetyl-1-[2-[[2-[3-(2-chlorophenyl)-2-fluoroanilino]-2-oxoethyl]-[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide?
The canonical SMILES for N-[3-acetyl-1-[2-[[2-[3-(2-chlorophenyl)-2-fluoroanilino]-2-oxoethyl]-[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide is CC(=O)c1cn(CC(=O)N(CC(=O)Nc2cccc(-c3ccccc3Cl)c2F)[C@H](C)CO)c2ccc(NC(=O)N3CCCC(F)(F)C3)cc12.
What is the InChIKey of N-[3-acetyl-1-[2-[[2-[3-(2-chlorophenyl)-2-fluoroanilino]-2-oxoethyl]-[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide?
The InChIKey is OWIGTNIDGXPZQH-OAQYLSRUSA-N. The full InChI is InChI=1S/C35H35ClF3N5O5/c1-21(19-45)44(17-31(47)41-29-10-5-8-25(33(29)37)24-7-3-4-9-28(24)36)32(48)18-43-16-27(22(2)46)26-15-23(11-12-30(26)43)40-34(49)42-14-6-13-35(38,39)20-42/h3-5,7-12,15-16,21,45H,6,13-14,17-20H2,1-2H3,(H,40,49)(H,41,47)/t21-/m1/s1.
What are the key properties of N-[3-acetyl-1-[2-[[2-[3-(2-chlorophenyl)-2-fluoroanilino]-2-oxoethyl]-[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide?
N-[3-acetyl-1-[2-[[2-[3-(2-chlorophenyl)-2-fluoroanilino]-2-oxoethyl]-[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide has a molecular weight of 698.14 g/mol, XLogP of 6.41, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-acetyl-1-[2-[[2-[3-(2-chlorophenyl)-2-fluoroanilino]-2-oxoethyl]-[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide is sourced from PubChem (CID 130299741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).