(2R)-2-amino-N-[4-[2-[(2R,6S)-6-[(4-chlorophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3,3-bis(4-fluorophenyl)propanamide

C33H32ClF3N4O2S — CID 118363089

IUPAC(2R)-2-amino-N-[4-[2-[(2R,6S)-6-[(4-chlorophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3,3-bis(4-fluorophenyl)propanamide
SMILESN[C@@H](C(=O)Nc1cncc(F)c1CC[C@@H]1CNC[C@@H](CSc2ccc(Cl)cc2)O1)C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C33H32ClF3N4O2S/c34-22-5-12-27(13-6-22)44-19-26-16-39-15-25(43-26)11-14-28-29(37)17-40-18-30(28)41-33(42)32(38)31(20-1-7-23(35)8-2-20)21-3-9-24(36)10-4-21/h1-10,12-13,17-18,25-26,31-32,39H,11,14-16,19,38H2,(H,41,42)/t25-,26+,32-/m1/s1
InChIKeyTZYOZOGBFGDMMV-SZZWIKJPSA-N
MW641.16 g/mol
LogP6.33
Rot. Bonds11

About (2R)-2-amino-N-[4-[2-[(2R,6S)-6-[(4-chlorophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3,3-bis(4-fluorophenyl)propanamide

(2R)-2-amino-N-[4-[2-[(2R,6S)-6-[(4-chlorophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3,3-bis(4-fluorophenyl)propanamide (PubChem CID 118363089) has the molecular formula C33H32ClF3N4O2S and a molecular weight of 641.16 g/mol. Its IUPAC name is (2R)-2-amino-N-[4-[2-[(2R,6S)-6-[(4-chlorophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3,3-bis(4-fluorophenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-amino-N-[4-[2-[(2R,6S)-6-[(4-chlorophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3,3-bis(4-fluorophenyl)propanamide
PubChem CID118363089
Molecular FormulaC33H32ClF3N4O2S
Molecular Weight641.16 g/mol
Exact Mass640.19
IUPAC Name(2R)-2-amino-N-[4-[2-[(2R,6S)-6-[(4-chlorophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3,3-bis(4-fluorophenyl)propanamide
SMILESN[C@@H](C(=O)Nc1cncc(F)c1CC[C@@H]1CNC[C@@H](CSc2ccc(Cl)cc2)O1)C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C33H32ClF3N4O2S/c34-22-5-12-27(13-6-22)44-19-26-16-39-15-25(43-26)11-14-28-29(37)17-40-18-30(28)41-33(42)32(38)31(20-1-7-23(35)8-2-20)21-3-9-24(36)10-4-21/h1-10,12-13,17-18,25-26,31-32,39H,11,14-16,19,38H2,(H,41,42)/t25-,26+,32-/m1/s1
InChIKeyTZYOZOGBFGDMMV-SZZWIKJPSA-N
XLogP6.33
TPSA89.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.16
LogP ≤ 56.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2R)-2-amino-N-[4-[2-[(2R,6S)-6-[(4-chlorophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3,3-bis(4-fluorophenyl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-N-[4-[2-[(2R,6S)-6-[(4-chlorophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3,3-bis(4-fluorophenyl)propanamide?
The IUPAC name of (2R)-2-amino-N-[4-[2-[(2R,6S)-6-[(4-chlorophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3,3-bis(4-fluorophenyl)propanamide (CID 118363089) is (2R)-2-amino-N-[4-[2-[(2R,6S)-6-[(4-chlorophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3,3-bis(4-fluorophenyl)propanamide.
What is the SMILES notation for (2R)-2-amino-N-[4-[2-[(2R,6S)-6-[(4-chlorophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3,3-bis(4-fluorophenyl)propanamide?
The canonical SMILES for (2R)-2-amino-N-[4-[2-[(2R,6S)-6-[(4-chlorophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3,3-bis(4-fluorophenyl)propanamide is N[C@@H](C(=O)Nc1cncc(F)c1CC[C@@H]1CNC[C@@H](CSc2ccc(Cl)cc2)O1)C(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of (2R)-2-amino-N-[4-[2-[(2R,6S)-6-[(4-chlorophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3,3-bis(4-fluorophenyl)propanamide?
The InChIKey is TZYOZOGBFGDMMV-SZZWIKJPSA-N. The full InChI is InChI=1S/C33H32ClF3N4O2S/c34-22-5-12-27(13-6-22)44-19-26-16-39-15-25(43-26)11-14-28-29(37)17-40-18-30(28)41-33(42)32(38)31(20-1-7-23(35)8-2-20)21-3-9-24(36)10-4-21/h1-10,12-13,17-18,25-26,31-32,39H,11,14-16,19,38H2,(H,41,42)/t25-,26+,32-/m1/s1.
What are the key properties of (2R)-2-amino-N-[4-[2-[(2R,6S)-6-[(4-chlorophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3,3-bis(4-fluorophenyl)propanamide?
(2R)-2-amino-N-[4-[2-[(2R,6S)-6-[(4-chlorophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3,3-bis(4-fluorophenyl)propanamide has a molecular weight of 641.16 g/mol, XLogP of 6.33, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-N-[4-[2-[(2R,6S)-6-[(4-chlorophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3,3-bis(4-fluorophenyl)propanamide is sourced from PubChem (CID 118363089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).