N-[2-[2-[(2R,5R)-5-(1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-3-fluorophenyl]-3,3-diphenylpropanamide

C34H33FN4O2 — CID 118163823

IUPACN-[2-[2-[(2R,5R)-5-(1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-3-fluorophenyl]-3,3-diphenylpropanamide
SMILESO=C(CC(c1ccccc1)c1ccccc1)Nc1cccc(F)c1CC[C@@H]1CN[C@H](c2nc3ccccc3[nH]2)CO1
InChIInChI=1S/C34H33FN4O2/c35-28-14-9-17-29(37-33(40)20-27(23-10-3-1-4-11-23)24-12-5-2-6-13-24)26(28)19-18-25-21-36-32(22-41-25)34-38-30-15-7-8-16-31(30)39-34/h1-17,25,27,32,36H,18-22H2,(H,37,40)(H,38,39)/t25-,32+/m1/s1
InChIKeyXFIUVKDXAKDSSH-GOXGLGGOSA-N
MW548.66 g/mol
LogP6.53
Rot. Bonds9

About N-[2-[2-[(2R,5R)-5-(1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-3-fluorophenyl]-3,3-diphenylpropanamide

N-[2-[2-[(2R,5R)-5-(1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-3-fluorophenyl]-3,3-diphenylpropanamide (PubChem CID 118163823) has the molecular formula C34H33FN4O2 and a molecular weight of 548.66 g/mol. Its IUPAC name is N-[2-[2-[(2R,5R)-5-(1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-3-fluorophenyl]-3,3-diphenylpropanamide.

Molecular Properties

Compound NameN-[2-[2-[(2R,5R)-5-(1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-3-fluorophenyl]-3,3-diphenylpropanamide
PubChem CID118163823
Molecular FormulaC34H33FN4O2
Molecular Weight548.66 g/mol
Exact Mass548.26
IUPAC NameN-[2-[2-[(2R,5R)-5-(1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-3-fluorophenyl]-3,3-diphenylpropanamide
SMILESO=C(CC(c1ccccc1)c1ccccc1)Nc1cccc(F)c1CC[C@@H]1CN[C@H](c2nc3ccccc3[nH]2)CO1
InChIInChI=1S/C34H33FN4O2/c35-28-14-9-17-29(37-33(40)20-27(23-10-3-1-4-11-23)24-12-5-2-6-13-24)26(28)19-18-25-21-36-32(22-41-25)34-38-30-15-7-8-16-31(30)39-34/h1-17,25,27,32,36H,18-22H2,(H,37,40)(H,38,39)/t25-,32+/m1/s1
InChIKeyXFIUVKDXAKDSSH-GOXGLGGOSA-N
XLogP6.53
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.66
LogP ≤ 56.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[(2R,5R)-5-(1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-3-fluorophenyl]-3,3-diphenylpropanamide?
The IUPAC name of N-[2-[2-[(2R,5R)-5-(1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-3-fluorophenyl]-3,3-diphenylpropanamide (CID 118163823) is N-[2-[2-[(2R,5R)-5-(1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-3-fluorophenyl]-3,3-diphenylpropanamide.
What is the SMILES notation for N-[2-[2-[(2R,5R)-5-(1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-3-fluorophenyl]-3,3-diphenylpropanamide?
The canonical SMILES for N-[2-[2-[(2R,5R)-5-(1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-3-fluorophenyl]-3,3-diphenylpropanamide is O=C(CC(c1ccccc1)c1ccccc1)Nc1cccc(F)c1CC[C@@H]1CN[C@H](c2nc3ccccc3[nH]2)CO1.
What is the InChIKey of N-[2-[2-[(2R,5R)-5-(1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-3-fluorophenyl]-3,3-diphenylpropanamide?
The InChIKey is XFIUVKDXAKDSSH-GOXGLGGOSA-N. The full InChI is InChI=1S/C34H33FN4O2/c35-28-14-9-17-29(37-33(40)20-27(23-10-3-1-4-11-23)24-12-5-2-6-13-24)26(28)19-18-25-21-36-32(22-41-25)34-38-30-15-7-8-16-31(30)39-34/h1-17,25,27,32,36H,18-22H2,(H,37,40)(H,38,39)/t25-,32+/m1/s1.
What are the key properties of N-[2-[2-[(2R,5R)-5-(1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-3-fluorophenyl]-3,3-diphenylpropanamide?
N-[2-[2-[(2R,5R)-5-(1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-3-fluorophenyl]-3,3-diphenylpropanamide has a molecular weight of 548.66 g/mol, XLogP of 6.53, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[(2R,5R)-5-(1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-3-fluorophenyl]-3,3-diphenylpropanamide is sourced from PubChem (CID 118163823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).