CID 155699785

C31H36F3N3O4PaRa — CID 155699785

IUPAC—
SMILESCC.CN1CCCC(C)(F)C(n2cc(C(=O)NCc3ccc(F)cc3F)c(=O)c(OCc3ccccc3)c2C=O)C1.[Pa].[Ra]
InChIInChI=1S/C29H30F3N3O4.C2H6.Pa.Ra/c1-29(32)11-6-12-34(2)16-25(29)35-15-22(28(38)33-14-20-9-10-21(30)13-23(20)31)26(37)27(24(35)17-36)39-18-19-7-4-3-5-8-19;1-2;;/h3-5,7-10,13,15,17,25H,6,11-12,14,16,18H2,1-2H3,(H,33,38);1-2H3;;
InChIKeyVYOPZCWMBMKSNP-UHFFFAOYSA-N
MW1028.68 g/mol
LogP5.47
Rot. Bonds8

About CID 155699785

CID 155699785 (PubChem CID 155699785) has the molecular formula C31H36F3N3O4PaRa and a molecular weight of 1028.68 g/mol.

Molecular Properties

Compound NameCID 155699785
PubChem CID155699785
Molecular FormulaC31H36F3N3O4PaRa
Molecular Weight1028.68 g/mol
Exact Mass1028.33
IUPAC Name—
SMILESCC.CN1CCCC(C)(F)C(n2cc(C(=O)NCc3ccc(F)cc3F)c(=O)c(OCc3ccccc3)c2C=O)C1.[Pa].[Ra]
InChIInChI=1S/C29H30F3N3O4.C2H6.Pa.Ra/c1-29(32)11-6-12-34(2)16-25(29)35-15-22(28(38)33-14-20-9-10-21(30)13-23(20)31)26(37)27(24(35)17-36)39-18-19-7-4-3-5-8-19;1-2;;/h3-5,7-10,13,15,17,25H,6,11-12,14,16,18H2,1-2H3,(H,33,38);1-2H3;;
InChIKeyVYOPZCWMBMKSNP-UHFFFAOYSA-N
XLogP5.47
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001028.68
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(2,4-difluorophenyl)methyl]-6-formyl-4-oxo-5-phenylmethoxy-1-(1,3,7-trimethyl-4,7-dihydro-2H-azepin-3-yl)pyridine-3-carboxamide
CID 163235137
(4S)-N-[(2,4-difluorophenyl)methyl]-4-ethyl-2-methyl-1,8-dioxo-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
CID 155155441
(3S)-N-[(2,4-difluorophenyl)methyl]-6-methyl-8,11-dioxo-10-phenylmethoxy-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 67977420
N-[(2,4-difluorophenyl)methyl]-6-formyl-5-hydroxy-1-(1-methylazepan-3-yl)-4-oxopyridine-3-carboxamide
CID 155699908
methyl 2-[(1R,10S,13R)-4-[(2,4-difluorophenyl)methylcarbamoyl]-10-methyl-5,8-dioxo-6-phenylmethoxy-13-sulfanyl-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-dien-13-yl]acetate
CID 169314397
(3R,6S)-6-benzyl-N-[(2,4-difluorophenyl)methyl]-8,11-dioxo-10-phenylmethoxy-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 66594359
6-formyl-1-(4-hydroxy-1,7-dimethyl-2,3,4,7-tetrahydroazepin-3-yl)-4-oxo-5-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]pyridine-3-carboxamide
CID 163235291
N-[(2,4-difluorophenyl)methyl]-1-(4-ethyl-1-methylazepan-3-yl)-6-formyl-5-hydroxy-4-oxopyridine-3-carboxamide
CID 167114047
N-[(2,4-difluorophenyl)methyl]-3',4',10-trimethyl-5,8-dioxo-6-phenylmethoxyspiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-4-carboxamide
CID 169236735
(1S,10R)-N-[(2,4-difluorophenyl)methyl]-10-formyl-5,8-dioxo-6-phenylmethoxy-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide
CID 155145550
(3R,6S)-N-[(2,4-difluorophenyl)methyl]-8,11-dioxo-10-phenylmethoxy-6-(phenylmethoxymethyl)-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 67493971
N-[(2,4-difluorophenyl)methyl]-2-methyl-1,8-dioxo-9-phenylmethoxyspiro[4H-pyrido[1,2-a]pyrazine-3,3'-oxolane]-7-carboxamide
CID 123412839

Frequently Asked Questions

What is the IUPAC name of CID 155699785?
The IUPAC name of CID 155699785 (CID 155699785) is not available.
What is the SMILES notation for CID 155699785?
The canonical SMILES for CID 155699785 is CC.CN1CCCC(C)(F)C(n2cc(C(=O)NCc3ccc(F)cc3F)c(=O)c(OCc3ccccc3)c2C=O)C1.[Pa].[Ra].
What is the InChIKey of CID 155699785?
The InChIKey is VYOPZCWMBMKSNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N3O4.C2H6.Pa.Ra/c1-29(32)11-6-12-34(2)16-25(29)35-15-22(28(38)33-14-20-9-10-21(30)13-23(20)31)26(37)27(24(35)17-36)39-18-19-7-4-3-5-8-19;1-2;;/h3-5,7-10,13,15,17,25H,6,11-12,14,16,18H2,1-2H3,(H,33,38);1-2H3;;.
What are the key properties of CID 155699785?
CID 155699785 has a molecular weight of 1028.68 g/mol, XLogP of 5.47, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155699785 is sourced from PubChem (CID 155699785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).