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

C34H39F4N3O7 — CID 122502807

IUPACtert-butyl N-[2-[2-[3-[[3-cyclopropyloxy-4-(2-hydroxyethoxy)benzoyl]amino]-1,1,1-trifluoro-2-hydroxypropan-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(O)(CNC(=O)c2ccc(OCCO)c(OC3CC3)c2)C(F)(F)F)c1
InChIInChI=1S/C34H39F4N3O7/c1-31(2,3)48-30(44)41-32(4,5)22-17-25(20-6-9-23(35)10-7-20)40-28(18-22)33(45,34(36,37)38)19-39-29(43)21-8-13-26(46-15-14-42)27(16-21)47-24-11-12-24/h6-10,13,16-18,24,42,45H,11-12,14-15,19H2,1-5H3,(H,39,43)(H,41,44)
InChIKeyHNHHKHQBCTWXEN-UHFFFAOYSA-N
MW677.69 g/mol
LogP5.74
Rot. Bonds12

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

tert-butyl N-[2-[2-[3-[[3-cyclopropyloxy-4-(2-hydroxyethoxy)benzoyl]amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate (PubChem CID 122502807) has the molecular formula C34H39F4N3O7 and a molecular weight of 677.69 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[3-[[3-cyclopropyloxy-4-(2-hydroxyethoxy)benzoyl]amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-[3-[[3-cyclopropyloxy-4-(2-hydroxyethoxy)benzoyl]amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate
PubChem CID122502807
Molecular FormulaC34H39F4N3O7
Molecular Weight677.69 g/mol
Exact Mass677.27
IUPAC Nametert-butyl N-[2-[2-[3-[[3-cyclopropyloxy-4-(2-hydroxyethoxy)benzoyl]amino]-1,1,1-trifluoro-2-hydroxypropan-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(O)(CNC(=O)c2ccc(OCCO)c(OC3CC3)c2)C(F)(F)F)c1
InChIInChI=1S/C34H39F4N3O7/c1-31(2,3)48-30(44)41-32(4,5)22-17-25(20-6-9-23(35)10-7-20)40-28(18-22)33(45,34(36,37)38)19-39-29(43)21-8-13-26(46-15-14-42)27(16-21)47-24-11-12-24/h6-10,13,16-18,24,42,45H,11-12,14-15,19H2,1-5H3,(H,39,43)(H,41,44)
InChIKeyHNHHKHQBCTWXEN-UHFFFAOYSA-N
XLogP5.74
TPSA139.24 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.69
LogP ≤ 55.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[2-[2-[3-[[3-cyclopropyloxy-4-(2-hydroxyethoxy)benzoyl]amino]-1,1,1-trifluoro-2-hydroxypropan-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-[[3-cyclopropyloxy-4-(2-hydroxyethoxy)benzoyl]amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-[3-[[3-cyclopropyloxy-4-(2-hydroxyethoxy)benzoyl]amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate (CID 122502807) is tert-butyl N-[2-[2-[3-[[3-cyclopropyloxy-4-(2-hydroxyethoxy)benzoyl]amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-[3-[[3-cyclopropyloxy-4-(2-hydroxyethoxy)benzoyl]amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-[3-[[3-cyclopropyloxy-4-(2-hydroxyethoxy)benzoyl]amino]-1,1,1-trifluoro-2-hydroxypropan-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(O)(CNC(=O)c2ccc(OCCO)c(OC3CC3)c2)C(F)(F)F)c1.
What is the InChIKey of tert-butyl N-[2-[2-[3-[[3-cyclopropyloxy-4-(2-hydroxyethoxy)benzoyl]amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate?
The InChIKey is HNHHKHQBCTWXEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39F4N3O7/c1-31(2,3)48-30(44)41-32(4,5)22-17-25(20-6-9-23(35)10-7-20)40-28(18-22)33(45,34(36,37)38)19-39-29(43)21-8-13-26(46-15-14-42)27(16-21)47-24-11-12-24/h6-10,13,16-18,24,42,45H,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-[[3-cyclopropyloxy-4-(2-hydroxyethoxy)benzoyl]amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate?
tert-butyl N-[2-[2-[3-[[3-cyclopropyloxy-4-(2-hydroxyethoxy)benzoyl]amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate has a molecular weight of 677.69 g/mol, XLogP of 5.74, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-[3-[[3-cyclopropyloxy-4-(2-hydroxyethoxy)benzoyl]amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate is sourced from PubChem (CID 122502807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).