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

C33H31F2N5O2 — CID 118163372

IUPAC(3R)-N-[4-[2-[(2R,5R)-5-(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](c2nc3ccccc3[nH]2)CO1
InChIInChI=1S/C33H31F2N5O2/c34-23-12-10-22(11-13-23)26(21-6-2-1-3-7-21)16-32(41)38-30-19-36-18-27(35)25(30)15-14-24-17-37-31(20-42-24)33-39-28-8-4-5-9-29(28)40-33/h1-13,18-19,24,26,31,37H,14-17,20H2,(H,38,41)(H,39,40)/t24-,26-,31+/m1/s1
InChIKeyYECZNVWNJZZZKM-QWYXLVIHSA-N
MW567.64 g/mol
LogP6.06
Rot. Bonds9

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

(3R)-N-[4-[2-[(2R,5R)-5-(1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3-(4-fluorophenyl)-3-phenylpropanamide (PubChem CID 118163372) has the molecular formula C33H31F2N5O2 and a molecular weight of 567.64 g/mol. Its IUPAC name is (3R)-N-[4-[2-[(2R,5R)-5-(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-(1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3-(4-fluorophenyl)-3-phenylpropanamide
PubChem CID118163372
Molecular FormulaC33H31F2N5O2
Molecular Weight567.64 g/mol
Exact Mass567.24
IUPAC Name(3R)-N-[4-[2-[(2R,5R)-5-(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](c2nc3ccccc3[nH]2)CO1
InChIInChI=1S/C33H31F2N5O2/c34-23-12-10-22(11-13-23)26(21-6-2-1-3-7-21)16-32(41)38-30-19-36-18-27(35)25(30)15-14-24-17-37-31(20-42-24)33-39-28-8-4-5-9-29(28)40-33/h1-13,18-19,24,26,31,37H,14-17,20H2,(H,38,41)(H,39,40)/t24-,26-,31+/m1/s1
InChIKeyYECZNVWNJZZZKM-QWYXLVIHSA-N
XLogP6.06
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.64
LogP ≤ 56.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3R)-N-[4-[2-[(2R,5R)-5-(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-(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-(1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3-(4-fluorophenyl)-3-phenylpropanamide (CID 118163372) is (3R)-N-[4-[2-[(2R,5R)-5-(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-(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-(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](c2nc3ccccc3[nH]2)CO1.
What is the InChIKey of (3R)-N-[4-[2-[(2R,5R)-5-(1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3-(4-fluorophenyl)-3-phenylpropanamide?
The InChIKey is YECZNVWNJZZZKM-QWYXLVIHSA-N. The full InChI is InChI=1S/C33H31F2N5O2/c34-23-12-10-22(11-13-23)26(21-6-2-1-3-7-21)16-32(41)38-30-19-36-18-27(35)25(30)15-14-24-17-37-31(20-42-24)33-39-28-8-4-5-9-29(28)40-33/h1-13,18-19,24,26,31,37H,14-17,20H2,(H,38,41)(H,39,40)/t24-,26-,31+/m1/s1.
What are the key properties of (3R)-N-[4-[2-[(2R,5R)-5-(1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3-(4-fluorophenyl)-3-phenylpropanamide?
(3R)-N-[4-[2-[(2R,5R)-5-(1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3-(4-fluorophenyl)-3-phenylpropanamide has a molecular weight of 567.64 g/mol, XLogP of 6.06, 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-(1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3-(4-fluorophenyl)-3-phenylpropanamide is sourced from PubChem (CID 118163372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).