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

C34H30F4N4O2 — CID 118189686

IUPAC(3S)-N-[2-[2-[(2R,5R)-5-(1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-3-fluorophenyl]-3-(2,4-difluorophenyl)-3-(4-fluorophenyl)propanamide
SMILESO=C(C[C@@H](c1ccc(F)cc1)c1ccc(F)cc1F)Nc1cccc(F)c1CC[C@@H]1CN[C@H](c2nc3ccccc3[nH]2)CO1
InChIInChI=1S/C34H30F4N4O2/c35-21-10-8-20(9-11-21)26(24-14-12-22(36)16-28(24)38)17-33(43)40-29-7-3-4-27(37)25(29)15-13-23-18-39-32(19-44-23)34-41-30-5-1-2-6-31(30)42-34/h1-12,14,16,23,26,32,39H,13,15,17-19H2,(H,40,43)(H,41,42)/t23-,26+,32+/m1/s1
InChIKeyJQVOCZOZDCIFTB-UFGLLCAOSA-N
MW602.63 g/mol
LogP6.94
Rot. Bonds9

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

(3S)-N-[2-[2-[(2R,5R)-5-(1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-3-fluorophenyl]-3-(2,4-difluorophenyl)-3-(4-fluorophenyl)propanamide (PubChem CID 118189686) has the molecular formula C34H30F4N4O2 and a molecular weight of 602.63 g/mol. Its IUPAC name is (3S)-N-[2-[2-[(2R,5R)-5-(1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-3-fluorophenyl]-3-(2,4-difluorophenyl)-3-(4-fluorophenyl)propanamide.

Molecular Properties

Compound Name(3S)-N-[2-[2-[(2R,5R)-5-(1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-3-fluorophenyl]-3-(2,4-difluorophenyl)-3-(4-fluorophenyl)propanamide
PubChem CID118189686
Molecular FormulaC34H30F4N4O2
Molecular Weight602.63 g/mol
Exact Mass602.23
IUPAC Name(3S)-N-[2-[2-[(2R,5R)-5-(1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-3-fluorophenyl]-3-(2,4-difluorophenyl)-3-(4-fluorophenyl)propanamide
SMILESO=C(C[C@@H](c1ccc(F)cc1)c1ccc(F)cc1F)Nc1cccc(F)c1CC[C@@H]1CN[C@H](c2nc3ccccc3[nH]2)CO1
InChIInChI=1S/C34H30F4N4O2/c35-21-10-8-20(9-11-21)26(24-14-12-22(36)16-28(24)38)17-33(43)40-29-7-3-4-27(37)25(29)15-13-23-18-39-32(19-44-23)34-41-30-5-1-2-6-31(30)42-34/h1-12,14,16,23,26,32,39H,13,15,17-19H2,(H,40,43)(H,41,42)/t23-,26+,32+/m1/s1
InChIKeyJQVOCZOZDCIFTB-UFGLLCAOSA-N
XLogP6.94
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.63
LogP ≤ 56.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3S)-N-[2-[2-[(2R,5R)-5-(1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-3-fluorophenyl]-3-(2,4-difluorophenyl)-3-(4-fluorophenyl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-[2-[(2R,5R)-5-(1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-3-fluorophenyl]-3-(2,4-difluorophenyl)-3-(4-fluorophenyl)propanamide?
The IUPAC name of (3S)-N-[2-[2-[(2R,5R)-5-(1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-3-fluorophenyl]-3-(2,4-difluorophenyl)-3-(4-fluorophenyl)propanamide (CID 118189686) is (3S)-N-[2-[2-[(2R,5R)-5-(1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-3-fluorophenyl]-3-(2,4-difluorophenyl)-3-(4-fluorophenyl)propanamide.
What is the SMILES notation for (3S)-N-[2-[2-[(2R,5R)-5-(1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-3-fluorophenyl]-3-(2,4-difluorophenyl)-3-(4-fluorophenyl)propanamide?
The canonical SMILES for (3S)-N-[2-[2-[(2R,5R)-5-(1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-3-fluorophenyl]-3-(2,4-difluorophenyl)-3-(4-fluorophenyl)propanamide is O=C(C[C@@H](c1ccc(F)cc1)c1ccc(F)cc1F)Nc1cccc(F)c1CC[C@@H]1CN[C@H](c2nc3ccccc3[nH]2)CO1.
What is the InChIKey of (3S)-N-[2-[2-[(2R,5R)-5-(1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-3-fluorophenyl]-3-(2,4-difluorophenyl)-3-(4-fluorophenyl)propanamide?
The InChIKey is JQVOCZOZDCIFTB-UFGLLCAOSA-N. The full InChI is InChI=1S/C34H30F4N4O2/c35-21-10-8-20(9-11-21)26(24-14-12-22(36)16-28(24)38)17-33(43)40-29-7-3-4-27(37)25(29)15-13-23-18-39-32(19-44-23)34-41-30-5-1-2-6-31(30)42-34/h1-12,14,16,23,26,32,39H,13,15,17-19H2,(H,40,43)(H,41,42)/t23-,26+,32+/m1/s1.
What are the key properties of (3S)-N-[2-[2-[(2R,5R)-5-(1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-3-fluorophenyl]-3-(2,4-difluorophenyl)-3-(4-fluorophenyl)propanamide?
(3S)-N-[2-[2-[(2R,5R)-5-(1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-3-fluorophenyl]-3-(2,4-difluorophenyl)-3-(4-fluorophenyl)propanamide has a molecular weight of 602.63 g/mol, XLogP of 6.94, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-[2-[(2R,5R)-5-(1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-3-fluorophenyl]-3-(2,4-difluorophenyl)-3-(4-fluorophenyl)propanamide is sourced from PubChem (CID 118189686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).