N-[(2R)-2-cyclopropyl-2-[7-(4-fluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]propyl]-4-cyclopropyloxy-1,3-benzoxazole-6-carboxamide

C31H27F4N3O4 — CID 156809904

IUPACN-[(2R)-2-cyclopropyl-2-[7-(4-fluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]propyl]-4-cyclopropyloxy-1,3-benzoxazole-6-carboxamide
SMILESC[C@@](CNC(=O)c1cc(OC2CC2)c2ncoc2c1)(c1cc2c(c(-c3ccc(F)cc3)n1)OCC2C(F)(F)F)C1CC1
InChIInChI=1S/C31H27F4N3O4/c1-30(18-4-5-18,14-36-29(39)17-10-23-27(37-15-41-23)24(11-17)42-20-8-9-20)25-12-21-22(31(33,34)35)13-40-28(21)26(38-25)16-2-6-19(32)7-3-16/h2-3,6-7,10-12,15,18,20,22H,4-5,8-9,13-14H2,1H3,(H,36,39)/t22?,30-/m0/s1
InChIKeyUNFLJAUWPKROPK-YBJSGSKQSA-N
MW581.57 g/mol
LogP6.71
Rot. Bonds8

About N-[(2R)-2-cyclopropyl-2-[7-(4-fluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]propyl]-4-cyclopropyloxy-1,3-benzoxazole-6-carboxamide

N-[(2R)-2-cyclopropyl-2-[7-(4-fluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]propyl]-4-cyclopropyloxy-1,3-benzoxazole-6-carboxamide (PubChem CID 156809904) has the molecular formula C31H27F4N3O4 and a molecular weight of 581.57 g/mol. Its IUPAC name is N-[(2R)-2-cyclopropyl-2-[7-(4-fluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]propyl]-4-cyclopropyloxy-1,3-benzoxazole-6-carboxamide.

Molecular Properties

Compound NameN-[(2R)-2-cyclopropyl-2-[7-(4-fluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]propyl]-4-cyclopropyloxy-1,3-benzoxazole-6-carboxamide
PubChem CID156809904
Molecular FormulaC31H27F4N3O4
Molecular Weight581.57 g/mol
Exact Mass581.19
IUPAC NameN-[(2R)-2-cyclopropyl-2-[7-(4-fluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]propyl]-4-cyclopropyloxy-1,3-benzoxazole-6-carboxamide
SMILESC[C@@](CNC(=O)c1cc(OC2CC2)c2ncoc2c1)(c1cc2c(c(-c3ccc(F)cc3)n1)OCC2C(F)(F)F)C1CC1
InChIInChI=1S/C31H27F4N3O4/c1-30(18-4-5-18,14-36-29(39)17-10-23-27(37-15-41-23)24(11-17)42-20-8-9-20)25-12-21-22(31(33,34)35)13-40-28(21)26(38-25)16-2-6-19(32)7-3-16/h2-3,6-7,10-12,15,18,20,22H,4-5,8-9,13-14H2,1H3,(H,36,39)/t22?,30-/m0/s1
InChIKeyUNFLJAUWPKROPK-YBJSGSKQSA-N
XLogP6.71
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.57
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(2R)-2-cyclopropyl-2-[7-(4-fluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]propyl]-4-cyclopropyloxy-1,3-benzoxazole-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-cyclopropyl-2-[7-(4-fluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]propyl]-4-cyclopropyloxy-1,3-benzoxazole-6-carboxamide?
The IUPAC name of N-[(2R)-2-cyclopropyl-2-[7-(4-fluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]propyl]-4-cyclopropyloxy-1,3-benzoxazole-6-carboxamide (CID 156809904) is N-[(2R)-2-cyclopropyl-2-[7-(4-fluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]propyl]-4-cyclopropyloxy-1,3-benzoxazole-6-carboxamide.
What is the SMILES notation for N-[(2R)-2-cyclopropyl-2-[7-(4-fluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]propyl]-4-cyclopropyloxy-1,3-benzoxazole-6-carboxamide?
The canonical SMILES for N-[(2R)-2-cyclopropyl-2-[7-(4-fluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]propyl]-4-cyclopropyloxy-1,3-benzoxazole-6-carboxamide is C[C@@](CNC(=O)c1cc(OC2CC2)c2ncoc2c1)(c1cc2c(c(-c3ccc(F)cc3)n1)OCC2C(F)(F)F)C1CC1.
What is the InChIKey of N-[(2R)-2-cyclopropyl-2-[7-(4-fluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]propyl]-4-cyclopropyloxy-1,3-benzoxazole-6-carboxamide?
The InChIKey is UNFLJAUWPKROPK-YBJSGSKQSA-N. The full InChI is InChI=1S/C31H27F4N3O4/c1-30(18-4-5-18,14-36-29(39)17-10-23-27(37-15-41-23)24(11-17)42-20-8-9-20)25-12-21-22(31(33,34)35)13-40-28(21)26(38-25)16-2-6-19(32)7-3-16/h2-3,6-7,10-12,15,18,20,22H,4-5,8-9,13-14H2,1H3,(H,36,39)/t22?,30-/m0/s1.
What are the key properties of N-[(2R)-2-cyclopropyl-2-[7-(4-fluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]propyl]-4-cyclopropyloxy-1,3-benzoxazole-6-carboxamide?
N-[(2R)-2-cyclopropyl-2-[7-(4-fluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]propyl]-4-cyclopropyloxy-1,3-benzoxazole-6-carboxamide has a molecular weight of 581.57 g/mol, XLogP of 6.71, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-cyclopropyl-2-[7-(4-fluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]propyl]-4-cyclopropyloxy-1,3-benzoxazole-6-carboxamide is sourced from PubChem (CID 156809904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).