(3R)-N-[4-[2-[(2R,5R)-5-(5,6-difluoro-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3-(4-fluorophenyl)-3-phenylpropanamide

C33H29F4N5O2 — CID 118163355

IUPAC(3R)-N-[4-[2-[(2R,5R)-5-(5,6-difluoro-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3-(4-fluorophenyl)-3-phenylpropanamide
SMILESO=C(C[C@H](c1ccccc1)c1ccc(F)cc1)Nc1cncc(F)c1CC[C@@H]1CN[C@H](c2nc3cc(F)c(F)cc3[nH]2)CO1
InChIInChI=1S/C33H29F4N5O2/c34-21-8-6-20(7-9-21)24(19-4-2-1-3-5-19)12-32(43)40-30-17-38-16-27(37)23(30)11-10-22-15-39-31(18-44-22)33-41-28-13-25(35)26(36)14-29(28)42-33/h1-9,13-14,16-17,22,24,31,39H,10-12,15,18H2,(H,40,43)(H,41,42)/t22-,24-,31+/m1/s1
InChIKeySHASQGPAHQSXJY-ZYVYTZIESA-N
MW603.62 g/mol
LogP6.34
Rot. Bonds9

About (3R)-N-[4-[2-[(2R,5R)-5-(5,6-difluoro-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3-(4-fluorophenyl)-3-phenylpropanamide

(3R)-N-[4-[2-[(2R,5R)-5-(5,6-difluoro-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3-(4-fluorophenyl)-3-phenylpropanamide (PubChem CID 118163355) has the molecular formula C33H29F4N5O2 and a molecular weight of 603.62 g/mol. Its IUPAC name is (3R)-N-[4-[2-[(2R,5R)-5-(5,6-difluoro-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3-(4-fluorophenyl)-3-phenylpropanamide.

Molecular Properties

Compound Name(3R)-N-[4-[2-[(2R,5R)-5-(5,6-difluoro-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3-(4-fluorophenyl)-3-phenylpropanamide
PubChem CID118163355
Molecular FormulaC33H29F4N5O2
Molecular Weight603.62 g/mol
Exact Mass603.23
IUPAC Name(3R)-N-[4-[2-[(2R,5R)-5-(5,6-difluoro-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3-(4-fluorophenyl)-3-phenylpropanamide
SMILESO=C(C[C@H](c1ccccc1)c1ccc(F)cc1)Nc1cncc(F)c1CC[C@@H]1CN[C@H](c2nc3cc(F)c(F)cc3[nH]2)CO1
InChIInChI=1S/C33H29F4N5O2/c34-21-8-6-20(7-9-21)24(19-4-2-1-3-5-19)12-32(43)40-30-17-38-16-27(37)23(30)11-10-22-15-39-31(18-44-22)33-41-28-13-25(35)26(36)14-29(28)42-33/h1-9,13-14,16-17,22,24,31,39H,10-12,15,18H2,(H,40,43)(H,41,42)/t22-,24-,31+/m1/s1
InChIKeySHASQGPAHQSXJY-ZYVYTZIESA-N
XLogP6.34
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.62
LogP ≤ 56.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3R)-N-[4-[2-[(2R,5R)-5-(5,6-difluoro-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3-(4-fluorophenyl)-3-phenylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[4-[2-[(2R,5R)-5-(5,6-difluoro-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3-(4-fluorophenyl)-3-phenylpropanamide?
The IUPAC name of (3R)-N-[4-[2-[(2R,5R)-5-(5,6-difluoro-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3-(4-fluorophenyl)-3-phenylpropanamide (CID 118163355) is (3R)-N-[4-[2-[(2R,5R)-5-(5,6-difluoro-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3-(4-fluorophenyl)-3-phenylpropanamide.
What is the SMILES notation for (3R)-N-[4-[2-[(2R,5R)-5-(5,6-difluoro-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3-(4-fluorophenyl)-3-phenylpropanamide?
The canonical SMILES for (3R)-N-[4-[2-[(2R,5R)-5-(5,6-difluoro-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3-(4-fluorophenyl)-3-phenylpropanamide is O=C(C[C@H](c1ccccc1)c1ccc(F)cc1)Nc1cncc(F)c1CC[C@@H]1CN[C@H](c2nc3cc(F)c(F)cc3[nH]2)CO1.
What is the InChIKey of (3R)-N-[4-[2-[(2R,5R)-5-(5,6-difluoro-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3-(4-fluorophenyl)-3-phenylpropanamide?
The InChIKey is SHASQGPAHQSXJY-ZYVYTZIESA-N. The full InChI is InChI=1S/C33H29F4N5O2/c34-21-8-6-20(7-9-21)24(19-4-2-1-3-5-19)12-32(43)40-30-17-38-16-27(37)23(30)11-10-22-15-39-31(18-44-22)33-41-28-13-25(35)26(36)14-29(28)42-33/h1-9,13-14,16-17,22,24,31,39H,10-12,15,18H2,(H,40,43)(H,41,42)/t22-,24-,31+/m1/s1.
What are the key properties of (3R)-N-[4-[2-[(2R,5R)-5-(5,6-difluoro-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3-(4-fluorophenyl)-3-phenylpropanamide?
(3R)-N-[4-[2-[(2R,5R)-5-(5,6-difluoro-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3-(4-fluorophenyl)-3-phenylpropanamide has a molecular weight of 603.62 g/mol, XLogP of 6.34, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[4-[2-[(2R,5R)-5-(5,6-difluoro-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3-(4-fluorophenyl)-3-phenylpropanamide is sourced from PubChem (CID 118163355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).