1-[2-[(2R,4R)-6-cyclohexyloxy-4-hydroxyoxan-2-yl]ethyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide

C39H45FN2O4 — CID 46917350

IUPAC1-[2-[(2R,4R)-6-cyclohexyloxy-4-hydroxyoxan-2-yl]ethyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide
SMILESCC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H]1C[C@@H](O)CC(OC2CCCCC2)O1
InChIInChI=1S/C39H45FN2O4/c1-26(2)37-36(39(44)41-30-14-8-4-9-15-30)35(27-12-6-3-7-13-27)38(28-18-20-29(40)21-19-28)42(37)23-22-33-24-31(43)25-34(46-33)45-32-16-10-5-11-17-32/h3-4,6-9,12-15,18-21,26,31-34,43H,5,10-11,16-17,22-25H2,1-2H3,(H,41,44)/t31-,33-,34?/m1/s1
InChIKeyYFXXPBMCYVXPEQ-FIDRQUTQSA-N
MW624.80 g/mol
LogP8.94
Rot. Bonds10

About 1-[2-[(2R,4R)-6-cyclohexyloxy-4-hydroxyoxan-2-yl]ethyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide

1-[2-[(2R,4R)-6-cyclohexyloxy-4-hydroxyoxan-2-yl]ethyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide (PubChem CID 46917350) has the molecular formula C39H45FN2O4 and a molecular weight of 624.80 g/mol. Its IUPAC name is 1-[2-[(2R,4R)-6-cyclohexyloxy-4-hydroxyoxan-2-yl]ethyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(2R,4R)-6-cyclohexyloxy-4-hydroxyoxan-2-yl]ethyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide
PubChem CID46917350
Molecular FormulaC39H45FN2O4
Molecular Weight624.80 g/mol
Exact Mass624.34
IUPAC Name1-[2-[(2R,4R)-6-cyclohexyloxy-4-hydroxyoxan-2-yl]ethyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide
SMILESCC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H]1C[C@@H](O)CC(OC2CCCCC2)O1
InChIInChI=1S/C39H45FN2O4/c1-26(2)37-36(39(44)41-30-14-8-4-9-15-30)35(27-12-6-3-7-13-27)38(28-18-20-29(40)21-19-28)42(37)23-22-33-24-31(43)25-34(46-33)45-32-16-10-5-11-17-32/h3-4,6-9,12-15,18-21,26,31-34,43H,5,10-11,16-17,22-25H2,1-2H3,(H,41,44)/t31-,33-,34?/m1/s1
InChIKeyYFXXPBMCYVXPEQ-FIDRQUTQSA-N
XLogP8.94
TPSA72.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.80
LogP ≤ 58.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[2-[(2R,4R)-6-cyclohexyloxy-4-hydroxyoxan-2-yl]ethyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2R,4R)-6-cyclohexyloxy-4-hydroxyoxan-2-yl]ethyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide?
The IUPAC name of 1-[2-[(2R,4R)-6-cyclohexyloxy-4-hydroxyoxan-2-yl]ethyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide (CID 46917350) is 1-[2-[(2R,4R)-6-cyclohexyloxy-4-hydroxyoxan-2-yl]ethyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide.
What is the SMILES notation for 1-[2-[(2R,4R)-6-cyclohexyloxy-4-hydroxyoxan-2-yl]ethyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide?
The canonical SMILES for 1-[2-[(2R,4R)-6-cyclohexyloxy-4-hydroxyoxan-2-yl]ethyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide is CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H]1C[C@@H](O)CC(OC2CCCCC2)O1.
What is the InChIKey of 1-[2-[(2R,4R)-6-cyclohexyloxy-4-hydroxyoxan-2-yl]ethyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide?
The InChIKey is YFXXPBMCYVXPEQ-FIDRQUTQSA-N. The full InChI is InChI=1S/C39H45FN2O4/c1-26(2)37-36(39(44)41-30-14-8-4-9-15-30)35(27-12-6-3-7-13-27)38(28-18-20-29(40)21-19-28)42(37)23-22-33-24-31(43)25-34(46-33)45-32-16-10-5-11-17-32/h3-4,6-9,12-15,18-21,26,31-34,43H,5,10-11,16-17,22-25H2,1-2H3,(H,41,44)/t31-,33-,34?/m1/s1.
What are the key properties of 1-[2-[(2R,4R)-6-cyclohexyloxy-4-hydroxyoxan-2-yl]ethyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide?
1-[2-[(2R,4R)-6-cyclohexyloxy-4-hydroxyoxan-2-yl]ethyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide has a molecular weight of 624.80 g/mol, XLogP of 8.94, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2R,4R)-6-cyclohexyloxy-4-hydroxyoxan-2-yl]ethyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide is sourced from PubChem (CID 46917350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).