N-[2-[2-[(2R,5R)-5-(1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-3-fluorophenyl]-3,3-bis(4-fluorophenyl)propanamide

C34H31F3N4O2 — CID 118163613

IUPACN-[2-[2-[(2R,5R)-5-(1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-3-fluorophenyl]-3,3-bis(4-fluorophenyl)propanamide
SMILESO=C(CC(c1ccc(F)cc1)c1ccc(F)cc1)Nc1cccc(F)c1CC[C@@H]1CN[C@H](c2nc3ccccc3[nH]2)CO1
InChIInChI=1S/C34H31F3N4O2/c35-23-12-8-21(9-13-23)27(22-10-14-24(36)15-11-22)18-33(42)39-29-7-3-4-28(37)26(29)17-16-25-19-38-32(20-43-25)34-40-30-5-1-2-6-31(30)41-34/h1-15,25,27,32,38H,16-20H2,(H,39,42)(H,40,41)/t25-,32+/m1/s1
InChIKeyVQFLJLCKSJBOIT-GOXGLGGOSA-N
MW584.64 g/mol
LogP6.80
Rot. Bonds9

About N-[2-[2-[(2R,5R)-5-(1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-3-fluorophenyl]-3,3-bis(4-fluorophenyl)propanamide

N-[2-[2-[(2R,5R)-5-(1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-3-fluorophenyl]-3,3-bis(4-fluorophenyl)propanamide (PubChem CID 118163613) has the molecular formula C34H31F3N4O2 and a molecular weight of 584.64 g/mol. Its IUPAC name is N-[2-[2-[(2R,5R)-5-(1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-3-fluorophenyl]-3,3-bis(4-fluorophenyl)propanamide.

Molecular Properties

Compound NameN-[2-[2-[(2R,5R)-5-(1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-3-fluorophenyl]-3,3-bis(4-fluorophenyl)propanamide
PubChem CID118163613
Molecular FormulaC34H31F3N4O2
Molecular Weight584.64 g/mol
Exact Mass584.24
IUPAC NameN-[2-[2-[(2R,5R)-5-(1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-3-fluorophenyl]-3,3-bis(4-fluorophenyl)propanamide
SMILESO=C(CC(c1ccc(F)cc1)c1ccc(F)cc1)Nc1cccc(F)c1CC[C@@H]1CN[C@H](c2nc3ccccc3[nH]2)CO1
InChIInChI=1S/C34H31F3N4O2/c35-23-12-8-21(9-13-23)27(22-10-14-24(36)15-11-22)18-33(42)39-29-7-3-4-28(37)26(29)17-16-25-19-38-32(20-43-25)34-40-30-5-1-2-6-31(30)41-34/h1-15,25,27,32,38H,16-20H2,(H,39,42)(H,40,41)/t25-,32+/m1/s1
InChIKeyVQFLJLCKSJBOIT-GOXGLGGOSA-N
XLogP6.80
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.64
LogP ≤ 56.80
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-bis(4-fluorophenyl)propanamide?
The IUPAC name of N-[2-[2-[(2R,5R)-5-(1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-3-fluorophenyl]-3,3-bis(4-fluorophenyl)propanamide (CID 118163613) is N-[2-[2-[(2R,5R)-5-(1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-3-fluorophenyl]-3,3-bis(4-fluorophenyl)propanamide.
What is the SMILES notation for N-[2-[2-[(2R,5R)-5-(1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-3-fluorophenyl]-3,3-bis(4-fluorophenyl)propanamide?
The canonical SMILES for N-[2-[2-[(2R,5R)-5-(1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-3-fluorophenyl]-3,3-bis(4-fluorophenyl)propanamide is O=C(CC(c1ccc(F)cc1)c1ccc(F)cc1)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-bis(4-fluorophenyl)propanamide?
The InChIKey is VQFLJLCKSJBOIT-GOXGLGGOSA-N. The full InChI is InChI=1S/C34H31F3N4O2/c35-23-12-8-21(9-13-23)27(22-10-14-24(36)15-11-22)18-33(42)39-29-7-3-4-28(37)26(29)17-16-25-19-38-32(20-43-25)34-40-30-5-1-2-6-31(30)41-34/h1-15,25,27,32,38H,16-20H2,(H,39,42)(H,40,41)/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-bis(4-fluorophenyl)propanamide?
N-[2-[2-[(2R,5R)-5-(1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-3-fluorophenyl]-3,3-bis(4-fluorophenyl)propanamide has a molecular weight of 584.64 g/mol, XLogP of 6.80, 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-bis(4-fluorophenyl)propanamide is sourced from PubChem (CID 118163613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).