benzyl (2S)-2-[2-(3-chloro-4-fluorophenyl)-6-[3-[(4-cyclopropyloxy-3-methoxybenzoyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-4-pyridinyl]-2-methylazetidine-1-carboxylate

C37H34ClF4N3O6 — CID 117937068

IUPACbenzyl (2S)-2-[2-(3-chloro-4-fluorophenyl)-6-[3-[(4-cyclopropyloxy-3-methoxybenzoyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-4-pyridinyl]-2-methylazetidine-1-carboxylate
SMILESC[C@]1(CCN1C(=O)OCC2=CC=CC=C2)C3=CC(=NC(=C3)C(CNC(=O)C4=CC(=C(C=C4)OC5CC5)OC)(C(F)(F)F)O)C6=CC(=C(C=C6)F)Cl
InChIInChI=1S/C37H34ClF4N3O6/c1-35(14-15-45(35)34(47)50-20-22-6-4-3-5-7-22)25-18-29(23-8-12-28(39)27(38)16-23)44-32(19-25)36(48,37(40,41)42)21-43-33(46)24-9-13-30(31(17-24)49-2)51-26-10-11-26/h3-9,12-13,16-19,26,48H,10-11,14-15,20-21H2,1-2H3,(H,43,46)/t35-,36?/m0/s1
InChIKeyCCMSQLFHLBAQOJ-TYIYNAFKSA-N
MW728.10 g/mol
LogP6.40
Rot. Bonds12

About benzyl (2S)-2-[2-(3-chloro-4-fluorophenyl)-6-[3-[(4-cyclopropyloxy-3-methoxybenzoyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-4-pyridinyl]-2-methylazetidine-1-carboxylate

benzyl (2S)-2-[2-(3-chloro-4-fluorophenyl)-6-[3-[(4-cyclopropyloxy-3-methoxybenzoyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-4-pyridinyl]-2-methylazetidine-1-carboxylate (PubChem CID 117937068) has the molecular formula C37H34ClF4N3O6 and a molecular weight of 728.10 g/mol. Its IUPAC name is benzyl (2S)-2-[2-(3-chloro-4-fluorophenyl)-6-[3-[(4-cyclopropyloxy-3-methoxybenzoyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-4-pyridinyl]-2-methylazetidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-[2-(3-chloro-4-fluorophenyl)-6-[3-[(4-cyclopropyloxy-3-methoxybenzoyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-4-pyridinyl]-2-methylazetidine-1-carboxylate
PubChem CID117937068
Molecular FormulaC37H34ClF4N3O6
Molecular Weight728.10 g/mol
Exact Mass727.21
IUPAC Namebenzyl (2S)-2-[2-(3-chloro-4-fluorophenyl)-6-[3-[(4-cyclopropyloxy-3-methoxybenzoyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-4-pyridinyl]-2-methylazetidine-1-carboxylate
SMILESC[C@]1(CCN1C(=O)OCC2=CC=CC=C2)C3=CC(=NC(=C3)C(CNC(=O)C4=CC(=C(C=C4)OC5CC5)OC)(C(F)(F)F)O)C6=CC(=C(C=C6)F)Cl
InChIInChI=1S/C37H34ClF4N3O6/c1-35(14-15-45(35)34(47)50-20-22-6-4-3-5-7-22)25-18-29(23-8-12-28(39)27(38)16-23)44-32(19-25)36(48,37(40,41)42)21-43-33(46)24-9-13-30(31(17-24)49-2)51-26-10-11-26/h3-9,12-13,16-19,26,48H,10-11,14-15,20-21H2,1-2H3,(H,43,46)/t35-,36?/m0/s1
InChIKeyCCMSQLFHLBAQOJ-TYIYNAFKSA-N
XLogP6.40
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms51
Complexity1210

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500728.10
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze benzyl (2S)-2-[2-(3-chloro-4-fluorophenyl)-6-[3-[(4-cyclopropyloxy-3-methoxybenzoyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-4-pyridinyl]-2-methylazetidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[2-(3-chloro-4-fluorophenyl)-6-[3-[(4-cyclopropyloxy-3-methoxybenzoyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-4-pyridinyl]-2-methylazetidine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-[2-(3-chloro-4-fluorophenyl)-6-[3-[(4-cyclopropyloxy-3-methoxybenzoyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-4-pyridinyl]-2-methylazetidine-1-carboxylate (CID 117937068) is benzyl (2S)-2-[2-(3-chloro-4-fluorophenyl)-6-[3-[(4-cyclopropyloxy-3-methoxybenzoyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-4-pyridinyl]-2-methylazetidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-[2-(3-chloro-4-fluorophenyl)-6-[3-[(4-cyclopropyloxy-3-methoxybenzoyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-4-pyridinyl]-2-methylazetidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-[2-(3-chloro-4-fluorophenyl)-6-[3-[(4-cyclopropyloxy-3-methoxybenzoyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-4-pyridinyl]-2-methylazetidine-1-carboxylate is C[C@]1(CCN1C(=O)OCC2=CC=CC=C2)C3=CC(=NC(=C3)C(CNC(=O)C4=CC(=C(C=C4)OC5CC5)OC)(C(F)(F)F)O)C6=CC(=C(C=C6)F)Cl.
What is the InChIKey of benzyl (2S)-2-[2-(3-chloro-4-fluorophenyl)-6-[3-[(4-cyclopropyloxy-3-methoxybenzoyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-4-pyridinyl]-2-methylazetidine-1-carboxylate?
The InChIKey is CCMSQLFHLBAQOJ-TYIYNAFKSA-N. The full InChI is InChI=1S/C37H34ClF4N3O6/c1-35(14-15-45(35)34(47)50-20-22-6-4-3-5-7-22)25-18-29(23-8-12-28(39)27(38)16-23)44-32(19-25)36(48,37(40,41)42)21-43-33(46)24-9-13-30(31(17-24)49-2)51-26-10-11-26/h3-9,12-13,16-19,26,48H,10-11,14-15,20-21H2,1-2H3,(H,43,46)/t35-,36?/m0/s1.
What are the key properties of benzyl (2S)-2-[2-(3-chloro-4-fluorophenyl)-6-[3-[(4-cyclopropyloxy-3-methoxybenzoyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-4-pyridinyl]-2-methylazetidine-1-carboxylate?
benzyl (2S)-2-[2-(3-chloro-4-fluorophenyl)-6-[3-[(4-cyclopropyloxy-3-methoxybenzoyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-4-pyridinyl]-2-methylazetidine-1-carboxylate has a molecular weight of 728.10 g/mol, XLogP of 6.40, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[2-(3-chloro-4-fluorophenyl)-6-[3-[(4-cyclopropyloxy-3-methoxybenzoyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-4-pyridinyl]-2-methylazetidine-1-carboxylate is sourced from PubChem (CID 117937068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).