1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[(2R)-2,3-dihydroxypropyl]-2-(trifluoromethyl)indol-5-yl]cyclopropane-1-carboxamide

C23H19F5N2O5 — CID 59129206

IUPAC1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[(2R)-2,3-dihydroxypropyl]-2-(trifluoromethyl)indol-5-yl]cyclopropane-1-carboxamide
SMILESO=C(Nc1ccc2c(c1)cc(C(F)(F)F)n2C[C@@H](O)CO)C1(c2ccc3c(c2)OC(F)(F)O3)CC1
InChIInChI=1S/C23H19F5N2O5/c24-22(25,26)19-8-12-7-14(2-3-16(12)30(19)10-15(32)11-31)29-20(33)21(5-6-21)13-1-4-17-18(9-13)35-23(27,28)34-17/h1-4,7-9,15,31-32H,5-6,10-11H2,(H,29,33)/t15-/m1/s1
InChIKeyUCADWUQGHGCSNT-OAHLLOKOSA-N
MW498.40 g/mol
LogP4.01
Rot. Bonds6

About 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[(2R)-2,3-dihydroxypropyl]-2-(trifluoromethyl)indol-5-yl]cyclopropane-1-carboxamide

1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[(2R)-2,3-dihydroxypropyl]-2-(trifluoromethyl)indol-5-yl]cyclopropane-1-carboxamide (PubChem CID 59129206) has the molecular formula C23H19F5N2O5 and a molecular weight of 498.40 g/mol. Its IUPAC name is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[(2R)-2,3-dihydroxypropyl]-2-(trifluoromethyl)indol-5-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[(2R)-2,3-dihydroxypropyl]-2-(trifluoromethyl)indol-5-yl]cyclopropane-1-carboxamide
PubChem CID59129206
Molecular FormulaC23H19F5N2O5
Molecular Weight498.40 g/mol
Exact Mass498.12
IUPAC Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[(2R)-2,3-dihydroxypropyl]-2-(trifluoromethyl)indol-5-yl]cyclopropane-1-carboxamide
SMILESO=C(Nc1ccc2c(c1)cc(C(F)(F)F)n2C[C@@H](O)CO)C1(c2ccc3c(c2)OC(F)(F)O3)CC1
InChIInChI=1S/C23H19F5N2O5/c24-22(25,26)19-8-12-7-14(2-3-16(12)30(19)10-15(32)11-31)29-20(33)21(5-6-21)13-1-4-17-18(9-13)35-23(27,28)34-17/h1-4,7-9,15,31-32H,5-6,10-11H2,(H,29,33)/t15-/m1/s1
InChIKeyUCADWUQGHGCSNT-OAHLLOKOSA-N
XLogP4.01
TPSA92.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.40
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[(2R)-2,3-dihydroxypropyl]-2-(trifluoromethyl)indol-5-yl]cyclopropane-1-carboxamide?
The IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[(2R)-2,3-dihydroxypropyl]-2-(trifluoromethyl)indol-5-yl]cyclopropane-1-carboxamide (CID 59129206) is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[(2R)-2,3-dihydroxypropyl]-2-(trifluoromethyl)indol-5-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[(2R)-2,3-dihydroxypropyl]-2-(trifluoromethyl)indol-5-yl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[(2R)-2,3-dihydroxypropyl]-2-(trifluoromethyl)indol-5-yl]cyclopropane-1-carboxamide is O=C(Nc1ccc2c(c1)cc(C(F)(F)F)n2C[C@@H](O)CO)C1(c2ccc3c(c2)OC(F)(F)O3)CC1.
What is the InChIKey of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[(2R)-2,3-dihydroxypropyl]-2-(trifluoromethyl)indol-5-yl]cyclopropane-1-carboxamide?
The InChIKey is UCADWUQGHGCSNT-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H19F5N2O5/c24-22(25,26)19-8-12-7-14(2-3-16(12)30(19)10-15(32)11-31)29-20(33)21(5-6-21)13-1-4-17-18(9-13)35-23(27,28)34-17/h1-4,7-9,15,31-32H,5-6,10-11H2,(H,29,33)/t15-/m1/s1.
What are the key properties of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[(2R)-2,3-dihydroxypropyl]-2-(trifluoromethyl)indol-5-yl]cyclopropane-1-carboxamide?
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[(2R)-2,3-dihydroxypropyl]-2-(trifluoromethyl)indol-5-yl]cyclopropane-1-carboxamide has a molecular weight of 498.40 g/mol, XLogP of 4.01, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[(2R)-2,3-dihydroxypropyl]-2-(trifluoromethyl)indol-5-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 59129206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).