3-[[3-[[4-morpholin-4-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid

C35H33F3N4O5S — CID 66586840

IUPAC3-[[3-[[4-morpholin-4-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid
SMILESO=C(O)CCSCc1cccc(C(=O)Nc2ccc(N3CCOCC3)cc2-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1
InChIInChI=1S/C35H33F3N4O5S/c36-35(37,38)27-6-2-3-23(18-27)21-40-33(45)26-9-11-39-31(19-26)29-20-28(42-12-14-47-15-13-42)7-8-30(29)41-34(46)25-5-1-4-24(17-25)22-48-16-10-32(43)44/h1-9,11,17-20H,10,12-16,21-22H2,(H,40,45)(H,41,46)(H,43,44)
InChIKeyXYZNTOUOMYIHFK-UHFFFAOYSA-N
MW678.73 g/mol
LogP6.49
Rot. Bonds12

About 3-[[3-[[4-morpholin-4-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid

3-[[3-[[4-morpholin-4-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid (PubChem CID 66586840) has the molecular formula C35H33F3N4O5S and a molecular weight of 678.73 g/mol. Its IUPAC name is 3-[[3-[[4-morpholin-4-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[[3-[[4-morpholin-4-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid
PubChem CID66586840
Molecular FormulaC35H33F3N4O5S
Molecular Weight678.73 g/mol
Exact Mass678.21
IUPAC Name3-[[3-[[4-morpholin-4-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid
SMILESO=C(O)CCSCc1cccc(C(=O)Nc2ccc(N3CCOCC3)cc2-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1
InChIInChI=1S/C35H33F3N4O5S/c36-35(37,38)27-6-2-3-23(18-27)21-40-33(45)26-9-11-39-31(19-26)29-20-28(42-12-14-47-15-13-42)7-8-30(29)41-34(46)25-5-1-4-24(17-25)22-48-16-10-32(43)44/h1-9,11,17-20H,10,12-16,21-22H2,(H,40,45)(H,41,46)(H,43,44)
InChIKeyXYZNTOUOMYIHFK-UHFFFAOYSA-N
XLogP6.49
TPSA120.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.73
LogP ≤ 56.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[[4-(Diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyridin-2-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 89936935
3-(3-((4-(Piperidin-1-yl)-2-((5-(3-(trifluoromethyl)phenyl)pyrazin-2-yl)carbamoyl)phenyl)carbamoyl)benzylthio)propanoic acid
CID 56602395
3-(3-((2-(4-((3-(Trifluoromethyl)benzyl)carbamoyl)pyridin-2-yl)-4-(piperidin-1-yl)phenyl)carbamoyl)benzylthio)propanoic acid
CID 56649406
2-[4-[[3-[[4-Piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyridin-2-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]phenyl]acetic acid
CID 56649420
3-[[3-[[4-Piperidin-1-yl-2-[4-[[6-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid
CID 56649421
1-N-[4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyridin-2-yl]phenyl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide
CID 56649433
3-N-methyl-1-N-[4-[(2S)-2-methylpiperidin-1-yl]-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyridin-2-yl]phenyl]-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide
CID 56649434
1-N-[4-(4,4-dimethylpiperidin-1-yl)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyridin-2-yl]phenyl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide
CID 56649435
N1-(4-(diethylamino)-2-(4-((3-(trifluoromethyl)benzyl)carbamoyl)pyridin-2-yl)phenyl)-N3-methyl-N3-(2-morpholinoethyl)isophthalamide
CID 56952022
N1-(2-(4-((2-methoxyethyl)(methyl)carbamoyl)piperazin-1-yl)ethyl)-N1-methyl-N3-(4-(piperidin-1-yl)-2-(4-(3-(trifluoromethyl)benzylcarbamoyl)pyridin-2-yl)phenyl)isophthalamide
CID 56966216
3-[[3-[[4-Piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyridin-2-yl]phenyl]carbamoyl]phenyl]sulfanylmethyl]benzoic acid
CID 56966217
3-((3-((4-(Pyrrolidin-1-yl)-2-(4-((3-(trifluoromethyl)benzyl)carbamoyl)-pyridin-2-yl)phenyl)carbamoyl)benzyl)thio)propanoic acid
CID 56966291

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[[4-morpholin-4-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid?
The IUPAC name of 3-[[3-[[4-morpholin-4-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid (CID 66586840) is 3-[[3-[[4-morpholin-4-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid.
What is the SMILES notation for 3-[[3-[[4-morpholin-4-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid?
The canonical SMILES for 3-[[3-[[4-morpholin-4-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid is O=C(O)CCSCc1cccc(C(=O)Nc2ccc(N3CCOCC3)cc2-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1.
What is the InChIKey of 3-[[3-[[4-morpholin-4-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid?
The InChIKey is XYZNTOUOMYIHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33F3N4O5S/c36-35(37,38)27-6-2-3-23(18-27)21-40-33(45)26-9-11-39-31(19-26)29-20-28(42-12-14-47-15-13-42)7-8-30(29)41-34(46)25-5-1-4-24(17-25)22-48-16-10-32(43)44/h1-9,11,17-20H,10,12-16,21-22H2,(H,40,45)(H,41,46)(H,43,44).
What are the key properties of 3-[[3-[[4-morpholin-4-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid?
3-[[3-[[4-morpholin-4-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid has a molecular weight of 678.73 g/mol, XLogP of 6.49, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[[4-morpholin-4-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid is sourced from PubChem (CID 66586840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).