[1-[2-[2-[(2R)-9-acetyl-1-oxa-4,9-diazaspiro[5.5]undecan-2-yl]ethyl]-3-fluoroanilino]-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]carbamic acid

C34H36ClF3N4O5 — CID 139384900

IUPAC[1-[2-[2-[(2R)-9-acetyl-1-oxa-4,9-diazaspiro[5.5]undecan-2-yl]ethyl]-3-fluoroanilino]-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]carbamic acid
SMILESCC(=O)N1CCC2(CC1)CNC[C@@H](CCc1c(F)cccc1NC(=O)C(NC(=O)O)C(c1ccc(Cl)cc1)c1cc(F)cc(F)c1)O2
InChIInChI=1S/C34H36ClF3N4O5/c1-20(43)42-13-11-34(12-14-42)19-39-18-26(47-34)9-10-27-28(38)3-2-4-29(27)40-32(44)31(41-33(45)46)30(21-5-7-23(35)8-6-21)22-15-24(36)17-25(37)16-22/h2-8,15-17,26,30-31,39,41H,9-14,18-19H2,1H3,(H,40,44)(H,45,46)/t26-,30?,31?/m1/s1
InChIKeyBVEPRCWCYNHKSE-GXUJUKEASA-N
MW673.13 g/mol
LogP5.47
Rot. Bonds9

About [1-[2-[2-[(2R)-9-acetyl-1-oxa-4,9-diazaspiro[5.5]undecan-2-yl]ethyl]-3-fluoroanilino]-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]carbamic acid

[1-[2-[2-[(2R)-9-acetyl-1-oxa-4,9-diazaspiro[5.5]undecan-2-yl]ethyl]-3-fluoroanilino]-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]carbamic acid (PubChem CID 139384900) has the molecular formula C34H36ClF3N4O5 and a molecular weight of 673.13 g/mol. Its IUPAC name is [1-[2-[2-[(2R)-9-acetyl-1-oxa-4,9-diazaspiro[5.5]undecan-2-yl]ethyl]-3-fluoroanilino]-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-[2-[2-[(2R)-9-acetyl-1-oxa-4,9-diazaspiro[5.5]undecan-2-yl]ethyl]-3-fluoroanilino]-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]carbamic acid
PubChem CID139384900
Molecular FormulaC34H36ClF3N4O5
Molecular Weight673.13 g/mol
Exact Mass672.23
IUPAC Name[1-[2-[2-[(2R)-9-acetyl-1-oxa-4,9-diazaspiro[5.5]undecan-2-yl]ethyl]-3-fluoroanilino]-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]carbamic acid
SMILESCC(=O)N1CCC2(CC1)CNC[C@@H](CCc1c(F)cccc1NC(=O)C(NC(=O)O)C(c1ccc(Cl)cc1)c1cc(F)cc(F)c1)O2
InChIInChI=1S/C34H36ClF3N4O5/c1-20(43)42-13-11-34(12-14-42)19-39-18-26(47-34)9-10-27-28(38)3-2-4-29(27)40-32(44)31(41-33(45)46)30(21-5-7-23(35)8-6-21)22-15-24(36)17-25(37)16-22/h2-8,15-17,26,30-31,39,41H,9-14,18-19H2,1H3,(H,40,44)(H,45,46)/t26-,30?,31?/m1/s1
InChIKeyBVEPRCWCYNHKSE-GXUJUKEASA-N
XLogP5.47
TPSA120.00 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.13
LogP ≤ 55.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[2-[2-[(2R)-9-acetyl-1-oxa-4,9-diazaspiro[5.5]undecan-2-yl]ethyl]-3-fluoroanilino]-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]carbamic acid?
The IUPAC name of [1-[2-[2-[(2R)-9-acetyl-1-oxa-4,9-diazaspiro[5.5]undecan-2-yl]ethyl]-3-fluoroanilino]-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]carbamic acid (CID 139384900) is [1-[2-[2-[(2R)-9-acetyl-1-oxa-4,9-diazaspiro[5.5]undecan-2-yl]ethyl]-3-fluoroanilino]-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]carbamic acid.
What is the SMILES notation for [1-[2-[2-[(2R)-9-acetyl-1-oxa-4,9-diazaspiro[5.5]undecan-2-yl]ethyl]-3-fluoroanilino]-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]carbamic acid?
The canonical SMILES for [1-[2-[2-[(2R)-9-acetyl-1-oxa-4,9-diazaspiro[5.5]undecan-2-yl]ethyl]-3-fluoroanilino]-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]carbamic acid is CC(=O)N1CCC2(CC1)CNC[C@@H](CCc1c(F)cccc1NC(=O)C(NC(=O)O)C(c1ccc(Cl)cc1)c1cc(F)cc(F)c1)O2.
What is the InChIKey of [1-[2-[2-[(2R)-9-acetyl-1-oxa-4,9-diazaspiro[5.5]undecan-2-yl]ethyl]-3-fluoroanilino]-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]carbamic acid?
The InChIKey is BVEPRCWCYNHKSE-GXUJUKEASA-N. The full InChI is InChI=1S/C34H36ClF3N4O5/c1-20(43)42-13-11-34(12-14-42)19-39-18-26(47-34)9-10-27-28(38)3-2-4-29(27)40-32(44)31(41-33(45)46)30(21-5-7-23(35)8-6-21)22-15-24(36)17-25(37)16-22/h2-8,15-17,26,30-31,39,41H,9-14,18-19H2,1H3,(H,40,44)(H,45,46)/t26-,30?,31?/m1/s1.
What are the key properties of [1-[2-[2-[(2R)-9-acetyl-1-oxa-4,9-diazaspiro[5.5]undecan-2-yl]ethyl]-3-fluoroanilino]-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]carbamic acid?
[1-[2-[2-[(2R)-9-acetyl-1-oxa-4,9-diazaspiro[5.5]undecan-2-yl]ethyl]-3-fluoroanilino]-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]carbamic acid has a molecular weight of 673.13 g/mol, XLogP of 5.47, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[2-[(2R)-9-acetyl-1-oxa-4,9-diazaspiro[5.5]undecan-2-yl]ethyl]-3-fluoroanilino]-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]carbamic acid is sourced from PubChem (CID 139384900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).