N-[(4-chlorophenyl)-[2-fluoro-4-[hydroxy(oxan-4-yl)methyl]-6-methylphenyl]-hydroxymethyl]-N-[(2S)-1-(4-chlorophenyl)-2-methyl-3-oxopropyl]formamide

C31H32Cl2FNO5 — CID 145283274

IUPACN-[(4-chlorophenyl)-[2-fluoro-4-[hydroxy(oxan-4-yl)methyl]-6-methylphenyl]-hydroxymethyl]-N-[(2S)-1-(4-chlorophenyl)-2-methyl-3-oxopropyl]formamide
SMILESCc1cc(C(O)C2CCOCC2)cc(F)c1C(O)(c1ccc(Cl)cc1)N(C=O)C(c1ccc(Cl)cc1)[C@H](C)C=O
InChIInChI=1S/C31H32Cl2FNO5/c1-19-15-23(30(38)22-11-13-40-14-12-22)16-27(34)28(19)31(39,24-5-9-26(33)10-6-24)35(18-37)29(20(2)17-36)21-3-7-25(32)8-4-21/h3-10,15-18,20,22,29-30,38-39H,11-14H2,1-2H3/t20-,29?,30?,31?/m1/s1
InChIKeyQDTAHYBCLCIICU-OEYSXSLJSA-N
MW588.50 g/mol
LogP6.13
Rot. Bonds10

About N-[(4-chlorophenyl)-[2-fluoro-4-[hydroxy(oxan-4-yl)methyl]-6-methylphenyl]-hydroxymethyl]-N-[(2S)-1-(4-chlorophenyl)-2-methyl-3-oxopropyl]formamide

N-[(4-chlorophenyl)-[2-fluoro-4-[hydroxy(oxan-4-yl)methyl]-6-methylphenyl]-hydroxymethyl]-N-[(2S)-1-(4-chlorophenyl)-2-methyl-3-oxopropyl]formamide (PubChem CID 145283274) has the molecular formula C31H32Cl2FNO5 and a molecular weight of 588.50 g/mol. Its IUPAC name is N-[(4-chlorophenyl)-[2-fluoro-4-[hydroxy(oxan-4-yl)methyl]-6-methylphenyl]-hydroxymethyl]-N-[(2S)-1-(4-chlorophenyl)-2-methyl-3-oxopropyl]formamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)-[2-fluoro-4-[hydroxy(oxan-4-yl)methyl]-6-methylphenyl]-hydroxymethyl]-N-[(2S)-1-(4-chlorophenyl)-2-methyl-3-oxopropyl]formamide
PubChem CID145283274
Molecular FormulaC31H32Cl2FNO5
Molecular Weight588.50 g/mol
Exact Mass587.16
IUPAC NameN-[(4-chlorophenyl)-[2-fluoro-4-[hydroxy(oxan-4-yl)methyl]-6-methylphenyl]-hydroxymethyl]-N-[(2S)-1-(4-chlorophenyl)-2-methyl-3-oxopropyl]formamide
SMILESCc1cc(C(O)C2CCOCC2)cc(F)c1C(O)(c1ccc(Cl)cc1)N(C=O)C(c1ccc(Cl)cc1)[C@H](C)C=O
InChIInChI=1S/C31H32Cl2FNO5/c1-19-15-23(30(38)22-11-13-40-14-12-22)16-27(34)28(19)31(39,24-5-9-26(33)10-6-24)35(18-37)29(20(2)17-36)21-3-7-25(32)8-4-21/h3-10,15-18,20,22,29-30,38-39H,11-14H2,1-2H3/t20-,29?,30?,31?/m1/s1
InChIKeyQDTAHYBCLCIICU-OEYSXSLJSA-N
XLogP6.13
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.50
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)-[2-fluoro-4-[hydroxy(oxan-4-yl)methyl]-6-methylphenyl]-hydroxymethyl]-N-[(2S)-1-(4-chlorophenyl)-2-methyl-3-oxopropyl]formamide?
The IUPAC name of N-[(4-chlorophenyl)-[2-fluoro-4-[hydroxy(oxan-4-yl)methyl]-6-methylphenyl]-hydroxymethyl]-N-[(2S)-1-(4-chlorophenyl)-2-methyl-3-oxopropyl]formamide (CID 145283274) is N-[(4-chlorophenyl)-[2-fluoro-4-[hydroxy(oxan-4-yl)methyl]-6-methylphenyl]-hydroxymethyl]-N-[(2S)-1-(4-chlorophenyl)-2-methyl-3-oxopropyl]formamide.
What is the SMILES notation for N-[(4-chlorophenyl)-[2-fluoro-4-[hydroxy(oxan-4-yl)methyl]-6-methylphenyl]-hydroxymethyl]-N-[(2S)-1-(4-chlorophenyl)-2-methyl-3-oxopropyl]formamide?
The canonical SMILES for N-[(4-chlorophenyl)-[2-fluoro-4-[hydroxy(oxan-4-yl)methyl]-6-methylphenyl]-hydroxymethyl]-N-[(2S)-1-(4-chlorophenyl)-2-methyl-3-oxopropyl]formamide is Cc1cc(C(O)C2CCOCC2)cc(F)c1C(O)(c1ccc(Cl)cc1)N(C=O)C(c1ccc(Cl)cc1)[C@H](C)C=O.
What is the InChIKey of N-[(4-chlorophenyl)-[2-fluoro-4-[hydroxy(oxan-4-yl)methyl]-6-methylphenyl]-hydroxymethyl]-N-[(2S)-1-(4-chlorophenyl)-2-methyl-3-oxopropyl]formamide?
The InChIKey is QDTAHYBCLCIICU-OEYSXSLJSA-N. The full InChI is InChI=1S/C31H32Cl2FNO5/c1-19-15-23(30(38)22-11-13-40-14-12-22)16-27(34)28(19)31(39,24-5-9-26(33)10-6-24)35(18-37)29(20(2)17-36)21-3-7-25(32)8-4-21/h3-10,15-18,20,22,29-30,38-39H,11-14H2,1-2H3/t20-,29?,30?,31?/m1/s1.
What are the key properties of N-[(4-chlorophenyl)-[2-fluoro-4-[hydroxy(oxan-4-yl)methyl]-6-methylphenyl]-hydroxymethyl]-N-[(2S)-1-(4-chlorophenyl)-2-methyl-3-oxopropyl]formamide?
N-[(4-chlorophenyl)-[2-fluoro-4-[hydroxy(oxan-4-yl)methyl]-6-methylphenyl]-hydroxymethyl]-N-[(2S)-1-(4-chlorophenyl)-2-methyl-3-oxopropyl]formamide has a molecular weight of 588.50 g/mol, XLogP of 6.13, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)-[2-fluoro-4-[hydroxy(oxan-4-yl)methyl]-6-methylphenyl]-hydroxymethyl]-N-[(2S)-1-(4-chlorophenyl)-2-methyl-3-oxopropyl]formamide is sourced from PubChem (CID 145283274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).