tert-butyl N-[2-[2-[3-[[4-cyclopropyloxy-3-(2-hydroxyethoxy)benzoyl]amino]-1,1,1-trifluoropropan-2-yl]-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate

C34H39F4N3O6 — CID 139332068

IUPACtert-butyl N-[2-[2-[3-[[4-cyclopropyloxy-3-(2-hydroxyethoxy)benzoyl]amino]-1,1,1-trifluoropropan-2-yl]-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(C)(C)c1cc(-c2ccc(F)cc2)nc(C(CNC(=O)c2ccc(OC3CC3)c(OCCO)c2)C(F)(F)F)c1
InChIInChI=1S/C34H39F4N3O6/c1-32(2,3)47-31(44)41-33(4,5)22-17-26(20-6-9-23(35)10-7-20)40-27(18-22)25(34(36,37)38)19-39-30(43)21-8-13-28(46-24-11-12-24)29(16-21)45-15-14-42/h6-10,13,16-18,24-25,42H,11-12,14-15,19H2,1-5H3,(H,39,43)(H,41,44)
InChIKeyYXLDGEOGBOMQOV-UHFFFAOYSA-N
MW661.69 g/mol
LogP6.64
Rot. Bonds12

About tert-butyl N-[2-[2-[3-[[4-cyclopropyloxy-3-(2-hydroxyethoxy)benzoyl]amino]-1,1,1-trifluoropropan-2-yl]-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate

tert-butyl N-[2-[2-[3-[[4-cyclopropyloxy-3-(2-hydroxyethoxy)benzoyl]amino]-1,1,1-trifluoropropan-2-yl]-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate (PubChem CID 139332068) has the molecular formula C34H39F4N3O6 and a molecular weight of 661.69 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[3-[[4-cyclopropyloxy-3-(2-hydroxyethoxy)benzoyl]amino]-1,1,1-trifluoropropan-2-yl]-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-[3-[[4-cyclopropyloxy-3-(2-hydroxyethoxy)benzoyl]amino]-1,1,1-trifluoropropan-2-yl]-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate
PubChem CID139332068
Molecular FormulaC34H39F4N3O6
Molecular Weight661.69 g/mol
Exact Mass661.28
IUPAC Nametert-butyl N-[2-[2-[3-[[4-cyclopropyloxy-3-(2-hydroxyethoxy)benzoyl]amino]-1,1,1-trifluoropropan-2-yl]-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(C)(C)c1cc(-c2ccc(F)cc2)nc(C(CNC(=O)c2ccc(OC3CC3)c(OCCO)c2)C(F)(F)F)c1
InChIInChI=1S/C34H39F4N3O6/c1-32(2,3)47-31(44)41-33(4,5)22-17-26(20-6-9-23(35)10-7-20)40-27(18-22)25(34(36,37)38)19-39-30(43)21-8-13-28(46-24-11-12-24)29(16-21)45-15-14-42/h6-10,13,16-18,24-25,42H,11-12,14-15,19H2,1-5H3,(H,39,43)(H,41,44)
InChIKeyYXLDGEOGBOMQOV-UHFFFAOYSA-N
XLogP6.64
TPSA119.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.69
LogP ≤ 56.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[2-[2-[3-[[4-cyclopropyloxy-3-(2-hydroxyethoxy)benzoyl]amino]-1,1,1-trifluoropropan-2-yl]-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[3-[[4-cyclopropyloxy-3-(2-hydroxyethoxy)benzoyl]amino]-1,1,1-trifluoropropan-2-yl]-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-[3-[[4-cyclopropyloxy-3-(2-hydroxyethoxy)benzoyl]amino]-1,1,1-trifluoropropan-2-yl]-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate (CID 139332068) is tert-butyl N-[2-[2-[3-[[4-cyclopropyloxy-3-(2-hydroxyethoxy)benzoyl]amino]-1,1,1-trifluoropropan-2-yl]-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-[3-[[4-cyclopropyloxy-3-(2-hydroxyethoxy)benzoyl]amino]-1,1,1-trifluoropropan-2-yl]-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-[3-[[4-cyclopropyloxy-3-(2-hydroxyethoxy)benzoyl]amino]-1,1,1-trifluoropropan-2-yl]-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate is CC(C)(C)OC(=O)NC(C)(C)c1cc(-c2ccc(F)cc2)nc(C(CNC(=O)c2ccc(OC3CC3)c(OCCO)c2)C(F)(F)F)c1.
What is the InChIKey of tert-butyl N-[2-[2-[3-[[4-cyclopropyloxy-3-(2-hydroxyethoxy)benzoyl]amino]-1,1,1-trifluoropropan-2-yl]-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate?
The InChIKey is YXLDGEOGBOMQOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39F4N3O6/c1-32(2,3)47-31(44)41-33(4,5)22-17-26(20-6-9-23(35)10-7-20)40-27(18-22)25(34(36,37)38)19-39-30(43)21-8-13-28(46-24-11-12-24)29(16-21)45-15-14-42/h6-10,13,16-18,24-25,42H,11-12,14-15,19H2,1-5H3,(H,39,43)(H,41,44).
What are the key properties of tert-butyl N-[2-[2-[3-[[4-cyclopropyloxy-3-(2-hydroxyethoxy)benzoyl]amino]-1,1,1-trifluoropropan-2-yl]-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate?
tert-butyl N-[2-[2-[3-[[4-cyclopropyloxy-3-(2-hydroxyethoxy)benzoyl]amino]-1,1,1-trifluoropropan-2-yl]-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate has a molecular weight of 661.69 g/mol, XLogP of 6.64, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-[3-[[4-cyclopropyloxy-3-(2-hydroxyethoxy)benzoyl]amino]-1,1,1-trifluoropropan-2-yl]-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate is sourced from PubChem (CID 139332068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).