N-[3-[1-[[(5Z,6E)-5,6-di(butylidene)-3,4-dihydro-1,4-azaphosphinin-3-yl]amino]ethyl]-4-methylphenyl]-3-fluoro-4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-methylbenzamide

C34H46FN4O2P — CID 155750379

IUPACN-[3-[1-[[(5Z,6E)-5,6-di(butylidene)-3,4-dihydro-1,4-azaphosphinin-3-yl]amino]ethyl]-4-methylphenyl]-3-fluoro-4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-methylbenzamide
SMILESCCC/C=C1\PC(NC(C)c2cc(NC(=O)c3cc(C)c(CN4CC[C@@H](O)C4)c(F)c3)ccc2C)C=N\C1=C\CCC
InChIInChI=1S/C34H46FN4O2P/c1-6-8-10-31-32(11-9-7-2)42-33(19-36-31)37-24(5)28-18-26(13-12-22(28)3)38-34(41)25-16-23(4)29(30(35)17-25)21-39-15-14-27(40)20-39/h10-13,16-19,24,27,33,37,40,42H,6-9,14-15,20-21H2,1-5H3,(H,38,41)/b31-10+,32-11-/t24?,27-,33?/m1/s1
InChIKeyQATLLLDPVVUSGQ-ZIWGMOLESA-N
MW592.74 g/mol
LogP7.37
Rot. Bonds11

About N-[3-[1-[[(5Z,6E)-5,6-di(butylidene)-3,4-dihydro-1,4-azaphosphinin-3-yl]amino]ethyl]-4-methylphenyl]-3-fluoro-4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-methylbenzamide

N-[3-[1-[[(5Z,6E)-5,6-di(butylidene)-3,4-dihydro-1,4-azaphosphinin-3-yl]amino]ethyl]-4-methylphenyl]-3-fluoro-4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-methylbenzamide (PubChem CID 155750379) has the molecular formula C34H46FN4O2P and a molecular weight of 592.74 g/mol. Its IUPAC name is N-[3-[1-[[(5Z,6E)-5,6-di(butylidene)-3,4-dihydro-1,4-azaphosphinin-3-yl]amino]ethyl]-4-methylphenyl]-3-fluoro-4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-methylbenzamide.

Molecular Properties

Compound NameN-[3-[1-[[(5Z,6E)-5,6-di(butylidene)-3,4-dihydro-1,4-azaphosphinin-3-yl]amino]ethyl]-4-methylphenyl]-3-fluoro-4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-methylbenzamide
PubChem CID155750379
Molecular FormulaC34H46FN4O2P
Molecular Weight592.74 g/mol
Exact Mass592.33
IUPAC NameN-[3-[1-[[(5Z,6E)-5,6-di(butylidene)-3,4-dihydro-1,4-azaphosphinin-3-yl]amino]ethyl]-4-methylphenyl]-3-fluoro-4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-methylbenzamide
SMILESCCC/C=C1\PC(NC(C)c2cc(NC(=O)c3cc(C)c(CN4CC[C@@H](O)C4)c(F)c3)ccc2C)C=N\C1=C\CCC
InChIInChI=1S/C34H46FN4O2P/c1-6-8-10-31-32(11-9-7-2)42-33(19-36-31)37-24(5)28-18-26(13-12-22(28)3)38-34(41)25-16-23(4)29(30(35)17-25)21-39-15-14-27(40)20-39/h10-13,16-19,24,27,33,37,40,42H,6-9,14-15,20-21H2,1-5H3,(H,38,41)/b31-10+,32-11-/t24?,27-,33?/m1/s1
InChIKeyQATLLLDPVVUSGQ-ZIWGMOLESA-N
XLogP7.37
TPSA76.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.74
LogP ≤ 57.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[3-[1-[[(5Z,6E)-5,6-di(butylidene)-3,4-dihydro-1,4-azaphosphinin-3-yl]amino]ethyl]-4-methylphenyl]-3-fluoro-4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-methylbenzamide with MolForge

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Related Compounds

N-[3-[1-[[(6E)-6-butylidene-5-methylidene-3,4-dihydro-1,4-azaphosphinin-3-yl]amino]ethyl]phenyl]-6-(2-methoxyethylamino)-5-methylpyridine-3-carboxamide
CID 155750241
(3S)-1-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-3-ol
CID 103883025
N-(5-fluoro-2-methylphenyl)-2-(3-hydroxypyrrolidin-1-yl)acetamide
CID 62917861
N-(3-bromo-4-fluorophenyl)-3-[(3-hydroxypiperidin-1-yl)methyl]benzamide
CID 130255032
N-(4-ethoxy-3-methylphenyl)-3-hydroxypyrrolidine-1-carboxamide
CID 84600938
N-(3-chloro-4-fluorophenyl)-3-(4-hydroxycyclohexyl)sulfanyl-4-methylbenzamide
CID 121370731
1-[(2,6-dimethylphenyl)methyl]pyrrolidin-3-ol
CID 115532407
(3R)-N-(3,4-dimethylphenyl)-3-hydroxypyrrolidine-1-carboxamide
CID 111430925
3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-N-(2-methylpropyl)benzamide
CID 111123246
N-(3-amino-4-fluorophenyl)-3-(3-hydroxypyrrolidin-1-yl)propanamide
CID 55131164
3-[1,1-difluoro-2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-4-(1,2-dihydroxyethyl)-N-(4-fluoro-3-methylphenyl)benzamide
CID 138688435
3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(3-hydroxypyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 25169561

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[[(5Z,6E)-5,6-di(butylidene)-3,4-dihydro-1,4-azaphosphinin-3-yl]amino]ethyl]-4-methylphenyl]-3-fluoro-4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-methylbenzamide?
The IUPAC name of N-[3-[1-[[(5Z,6E)-5,6-di(butylidene)-3,4-dihydro-1,4-azaphosphinin-3-yl]amino]ethyl]-4-methylphenyl]-3-fluoro-4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-methylbenzamide (CID 155750379) is N-[3-[1-[[(5Z,6E)-5,6-di(butylidene)-3,4-dihydro-1,4-azaphosphinin-3-yl]amino]ethyl]-4-methylphenyl]-3-fluoro-4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-methylbenzamide.
What is the SMILES notation for N-[3-[1-[[(5Z,6E)-5,6-di(butylidene)-3,4-dihydro-1,4-azaphosphinin-3-yl]amino]ethyl]-4-methylphenyl]-3-fluoro-4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-methylbenzamide?
The canonical SMILES for N-[3-[1-[[(5Z,6E)-5,6-di(butylidene)-3,4-dihydro-1,4-azaphosphinin-3-yl]amino]ethyl]-4-methylphenyl]-3-fluoro-4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-methylbenzamide is CCC/C=C1\PC(NC(C)c2cc(NC(=O)c3cc(C)c(CN4CC[C@@H](O)C4)c(F)c3)ccc2C)C=N\C1=C\CCC.
What is the InChIKey of N-[3-[1-[[(5Z,6E)-5,6-di(butylidene)-3,4-dihydro-1,4-azaphosphinin-3-yl]amino]ethyl]-4-methylphenyl]-3-fluoro-4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-methylbenzamide?
The InChIKey is QATLLLDPVVUSGQ-ZIWGMOLESA-N. The full InChI is InChI=1S/C34H46FN4O2P/c1-6-8-10-31-32(11-9-7-2)42-33(19-36-31)37-24(5)28-18-26(13-12-22(28)3)38-34(41)25-16-23(4)29(30(35)17-25)21-39-15-14-27(40)20-39/h10-13,16-19,24,27,33,37,40,42H,6-9,14-15,20-21H2,1-5H3,(H,38,41)/b31-10+,32-11-/t24?,27-,33?/m1/s1.
What are the key properties of N-[3-[1-[[(5Z,6E)-5,6-di(butylidene)-3,4-dihydro-1,4-azaphosphinin-3-yl]amino]ethyl]-4-methylphenyl]-3-fluoro-4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-methylbenzamide?
N-[3-[1-[[(5Z,6E)-5,6-di(butylidene)-3,4-dihydro-1,4-azaphosphinin-3-yl]amino]ethyl]-4-methylphenyl]-3-fluoro-4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-methylbenzamide has a molecular weight of 592.74 g/mol, XLogP of 7.37, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[[(5Z,6E)-5,6-di(butylidene)-3,4-dihydro-1,4-azaphosphinin-3-yl]amino]ethyl]-4-methylphenyl]-3-fluoro-4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-methylbenzamide is sourced from PubChem (CID 155750379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).