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

C33H32ClF3N4O2S — CID 123264087

IUPAC2-amino-N-[4-[2-[6-[(4-chlorophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3,3-bis(4-fluorophenyl)propanamide
SMILESNC(C(=O)Nc1cncc(F)c1CCC1CNCC(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)
InChIKeyTZYOZOGBFGDMMV-UHFFFAOYSA-N
MW641.16 g/mol
LogP6.33
Rot. Bonds11

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

2-amino-N-[4-[2-[6-[(4-chlorophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3,3-bis(4-fluorophenyl)propanamide (PubChem CID 123264087) has the molecular formula C33H32ClF3N4O2S and a molecular weight of 641.16 g/mol. Its IUPAC name is 2-amino-N-[4-[2-[6-[(4-chlorophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3,3-bis(4-fluorophenyl)propanamide.

Molecular Properties

Compound Name2-amino-N-[4-[2-[6-[(4-chlorophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3,3-bis(4-fluorophenyl)propanamide
PubChem CID123264087
Molecular FormulaC33H32ClF3N4O2S
Molecular Weight641.16 g/mol
Exact Mass640.19
IUPAC Name2-amino-N-[4-[2-[6-[(4-chlorophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3,3-bis(4-fluorophenyl)propanamide
SMILESNC(C(=O)Nc1cncc(F)c1CCC1CNCC(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)
InChIKeyTZYOZOGBFGDMMV-UHFFFAOYSA-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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[4-[2-[6-[(4-chlorophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3,3-bis(4-fluorophenyl)propanamide?
The IUPAC name of 2-amino-N-[4-[2-[6-[(4-chlorophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3,3-bis(4-fluorophenyl)propanamide (CID 123264087) is 2-amino-N-[4-[2-[6-[(4-chlorophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3,3-bis(4-fluorophenyl)propanamide.
What is the SMILES notation for 2-amino-N-[4-[2-[6-[(4-chlorophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3,3-bis(4-fluorophenyl)propanamide?
The canonical SMILES for 2-amino-N-[4-[2-[6-[(4-chlorophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3,3-bis(4-fluorophenyl)propanamide is NC(C(=O)Nc1cncc(F)c1CCC1CNCC(CSc2ccc(Cl)cc2)O1)C(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of 2-amino-N-[4-[2-[6-[(4-chlorophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3,3-bis(4-fluorophenyl)propanamide?
The InChIKey is TZYOZOGBFGDMMV-UHFFFAOYSA-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).
What are the key properties of 2-amino-N-[4-[2-[6-[(4-chlorophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3,3-bis(4-fluorophenyl)propanamide?
2-amino-N-[4-[2-[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 2-amino-N-[4-[2-[6-[(4-chlorophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3,3-bis(4-fluorophenyl)propanamide is sourced from PubChem (CID 123264087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).