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

C33H30F3N5O2 — CID 118163801

IUPAC(3S)-N-[2-[2-[(2R,5R)-5-(1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-3-fluorophenyl]-3-(4-fluorophenyl)-3-(3-fluoro-4-pyridinyl)propanamide
SMILESO=C(C[C@@H](c1ccc(F)cc1)c1ccncc1F)Nc1cccc(F)c1CC[C@@H]1CN[C@H](c2nc3ccccc3[nH]2)CO1
InChIInChI=1S/C33H30F3N5O2/c34-21-10-8-20(9-11-21)25(23-14-15-37-18-27(23)36)16-32(42)39-28-7-3-4-26(35)24(28)13-12-22-17-38-31(19-43-22)33-40-29-5-1-2-6-30(29)41-33/h1-11,14-15,18,22,25,31,38H,12-13,16-17,19H2,(H,39,42)(H,40,41)/t22-,25+,31+/m1/s1
InChIKeyMHSMCLIXMSCRCM-RUPBQJJESA-N
MW585.63 g/mol
LogP6.20
Rot. Bonds9

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

(3S)-N-[2-[2-[(2R,5R)-5-(1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-3-fluorophenyl]-3-(4-fluorophenyl)-3-(3-fluoro-4-pyridinyl)propanamide (PubChem CID 118163801) has the molecular formula C33H30F3N5O2 and a molecular weight of 585.63 g/mol. Its IUPAC name is (3S)-N-[2-[2-[(2R,5R)-5-(1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-3-fluorophenyl]-3-(4-fluorophenyl)-3-(3-fluoro-4-pyridinyl)propanamide.

Molecular Properties

Compound Name(3S)-N-[2-[2-[(2R,5R)-5-(1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-3-fluorophenyl]-3-(4-fluorophenyl)-3-(3-fluoro-4-pyridinyl)propanamide
PubChem CID118163801
Molecular FormulaC33H30F3N5O2
Molecular Weight585.63 g/mol
Exact Mass585.24
IUPAC Name(3S)-N-[2-[2-[(2R,5R)-5-(1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-3-fluorophenyl]-3-(4-fluorophenyl)-3-(3-fluoro-4-pyridinyl)propanamide
SMILESO=C(C[C@@H](c1ccc(F)cc1)c1ccncc1F)Nc1cccc(F)c1CC[C@@H]1CN[C@H](c2nc3ccccc3[nH]2)CO1
InChIInChI=1S/C33H30F3N5O2/c34-21-10-8-20(9-11-21)25(23-14-15-37-18-27(23)36)16-32(42)39-28-7-3-4-26(35)24(28)13-12-22-17-38-31(19-43-22)33-40-29-5-1-2-6-30(29)41-33/h1-11,14-15,18,22,25,31,38H,12-13,16-17,19H2,(H,39,42)(H,40,41)/t22-,25+,31+/m1/s1
InChIKeyMHSMCLIXMSCRCM-RUPBQJJESA-N
XLogP6.20
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.63
LogP ≤ 56.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3S)-N-[2-[2-[(2R,5R)-5-(1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-3-fluorophenyl]-3-(4-fluorophenyl)-3-(3-fluoro-4-pyridinyl)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-(4-fluorophenyl)-3-(3-fluoro-4-pyridinyl)propanamide?
The IUPAC name of (3S)-N-[2-[2-[(2R,5R)-5-(1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-3-fluorophenyl]-3-(4-fluorophenyl)-3-(3-fluoro-4-pyridinyl)propanamide (CID 118163801) is (3S)-N-[2-[2-[(2R,5R)-5-(1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-3-fluorophenyl]-3-(4-fluorophenyl)-3-(3-fluoro-4-pyridinyl)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-(4-fluorophenyl)-3-(3-fluoro-4-pyridinyl)propanamide?
The canonical SMILES for (3S)-N-[2-[2-[(2R,5R)-5-(1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-3-fluorophenyl]-3-(4-fluorophenyl)-3-(3-fluoro-4-pyridinyl)propanamide is O=C(C[C@@H](c1ccc(F)cc1)c1ccncc1F)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-(4-fluorophenyl)-3-(3-fluoro-4-pyridinyl)propanamide?
The InChIKey is MHSMCLIXMSCRCM-RUPBQJJESA-N. The full InChI is InChI=1S/C33H30F3N5O2/c34-21-10-8-20(9-11-21)25(23-14-15-37-18-27(23)36)16-32(42)39-28-7-3-4-26(35)24(28)13-12-22-17-38-31(19-43-22)33-40-29-5-1-2-6-30(29)41-33/h1-11,14-15,18,22,25,31,38H,12-13,16-17,19H2,(H,39,42)(H,40,41)/t22-,25+,31+/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-(4-fluorophenyl)-3-(3-fluoro-4-pyridinyl)propanamide?
(3S)-N-[2-[2-[(2R,5R)-5-(1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-3-fluorophenyl]-3-(4-fluorophenyl)-3-(3-fluoro-4-pyridinyl)propanamide has a molecular weight of 585.63 g/mol, XLogP of 6.20, 9 rotatable bonds, 3 hydrogen bond donors, and 5 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-(4-fluorophenyl)-3-(3-fluoro-4-pyridinyl)propanamide is sourced from PubChem (CID 118163801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).