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

C35H33ClF3N5O2 — CID 118163328

IUPAC(3R)-3-(4-chloro-3-fluorophenyl)-N-[4-[2-[(2R,5R)-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3-(3-fluorophenyl)propanamide
SMILESCc1cc2nc([C@@H]3CO[C@H](CCc4c(F)cncc4NC(=O)C[C@H](c4cccc(F)c4)c4ccc(Cl)c(F)c4)CN3)[nH]c2cc1C
InChIInChI=1S/C35H33ClF3N5O2/c1-19-10-30-31(11-20(19)2)44-35(43-30)33-18-46-24(15-41-33)7-8-25-29(39)16-40-17-32(25)42-34(45)14-26(21-4-3-5-23(37)12-21)22-6-9-27(36)28(38)13-22/h3-6,9-13,16-17,24,26,33,41H,7-8,14-15,18H2,1-2H3,(H,42,45)(H,43,44)/t24-,26-,33+/m1/s1
InChIKeyRNQXRMQYBSNTQT-NHIVQQRJSA-N
MW648.13 g/mol
LogP7.47
Rot. Bonds9

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

(3R)-3-(4-chloro-3-fluorophenyl)-N-[4-[2-[(2R,5R)-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3-(3-fluorophenyl)propanamide (PubChem CID 118163328) has the molecular formula C35H33ClF3N5O2 and a molecular weight of 648.13 g/mol. Its IUPAC name is (3R)-3-(4-chloro-3-fluorophenyl)-N-[4-[2-[(2R,5R)-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3-(3-fluorophenyl)propanamide.

Molecular Properties

Compound Name(3R)-3-(4-chloro-3-fluorophenyl)-N-[4-[2-[(2R,5R)-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3-(3-fluorophenyl)propanamide
PubChem CID118163328
Molecular FormulaC35H33ClF3N5O2
Molecular Weight648.13 g/mol
Exact Mass647.23
IUPAC Name(3R)-3-(4-chloro-3-fluorophenyl)-N-[4-[2-[(2R,5R)-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3-(3-fluorophenyl)propanamide
SMILESCc1cc2nc([C@@H]3CO[C@H](CCc4c(F)cncc4NC(=O)C[C@H](c4cccc(F)c4)c4ccc(Cl)c(F)c4)CN3)[nH]c2cc1C
InChIInChI=1S/C35H33ClF3N5O2/c1-19-10-30-31(11-20(19)2)44-35(43-30)33-18-46-24(15-41-33)7-8-25-29(39)16-40-17-32(25)42-34(45)14-26(21-4-3-5-23(37)12-21)22-6-9-27(36)28(38)13-22/h3-6,9-13,16-17,24,26,33,41H,7-8,14-15,18H2,1-2H3,(H,42,45)(H,43,44)/t24-,26-,33+/m1/s1
InChIKeyRNQXRMQYBSNTQT-NHIVQQRJSA-N
XLogP7.47
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.13
LogP ≤ 57.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-chloro-3-fluorophenyl)-N-[4-[2-[(2R,5R)-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3-(3-fluorophenyl)propanamide?
The IUPAC name of (3R)-3-(4-chloro-3-fluorophenyl)-N-[4-[2-[(2R,5R)-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3-(3-fluorophenyl)propanamide (CID 118163328) is (3R)-3-(4-chloro-3-fluorophenyl)-N-[4-[2-[(2R,5R)-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3-(3-fluorophenyl)propanamide.
What is the SMILES notation for (3R)-3-(4-chloro-3-fluorophenyl)-N-[4-[2-[(2R,5R)-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3-(3-fluorophenyl)propanamide?
The canonical SMILES for (3R)-3-(4-chloro-3-fluorophenyl)-N-[4-[2-[(2R,5R)-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3-(3-fluorophenyl)propanamide is Cc1cc2nc([C@@H]3CO[C@H](CCc4c(F)cncc4NC(=O)C[C@H](c4cccc(F)c4)c4ccc(Cl)c(F)c4)CN3)[nH]c2cc1C.
What is the InChIKey of (3R)-3-(4-chloro-3-fluorophenyl)-N-[4-[2-[(2R,5R)-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3-(3-fluorophenyl)propanamide?
The InChIKey is RNQXRMQYBSNTQT-NHIVQQRJSA-N. The full InChI is InChI=1S/C35H33ClF3N5O2/c1-19-10-30-31(11-20(19)2)44-35(43-30)33-18-46-24(15-41-33)7-8-25-29(39)16-40-17-32(25)42-34(45)14-26(21-4-3-5-23(37)12-21)22-6-9-27(36)28(38)13-22/h3-6,9-13,16-17,24,26,33,41H,7-8,14-15,18H2,1-2H3,(H,42,45)(H,43,44)/t24-,26-,33+/m1/s1.
What are the key properties of (3R)-3-(4-chloro-3-fluorophenyl)-N-[4-[2-[(2R,5R)-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3-(3-fluorophenyl)propanamide?
(3R)-3-(4-chloro-3-fluorophenyl)-N-[4-[2-[(2R,5R)-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3-(3-fluorophenyl)propanamide has a molecular weight of 648.13 g/mol, XLogP of 7.47, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-chloro-3-fluorophenyl)-N-[4-[2-[(2R,5R)-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3-(3-fluorophenyl)propanamide is sourced from PubChem (CID 118163328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).