N-[3-[[(1R)-6'-[2-[(4-fluorophenyl)methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]-2-oxoethyl]spiro[2,3-dihydroindene-1,3'-2,5-dioxa-6-azabicyclo[2.1.1]hexane]-5-yl]carbamoylamino]phenyl]propanamide

C33H33F4N5O5 — CID 118958695

IUPACN-[3-[[(1R)-6'-[2-[(4-fluorophenyl)methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]-2-oxoethyl]spiro[2,3-dihydroindene-1,3'-2,5-dioxa-6-azabicyclo[2.1.1]hexane]-5-yl]carbamoylamino]phenyl]propanamide
SMILESCCC(=O)Nc1cccc(NC(=O)Nc2ccc3c(c2)CC[C@@]32OC3OC2N3CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(F)(F)F)c1
InChIInChI=1S/C33H33F4N5O5/c1-3-27(43)38-23-5-4-6-24(16-23)39-30(45)40-25-11-12-26-21(15-25)13-14-32(26)29-42(31(46-29)47-32)18-28(44)41(19(2)33(35,36)37)17-20-7-9-22(34)10-8-20/h4-12,15-16,19,29,31H,3,13-14,17-18H2,1-2H3,(H,38,43)(H2,39,40,45)/t19-,29?,31?,32+/m0/s1
InChIKeyQBLUYRMRSHYEIO-IJIGKHNWSA-N
MW655.65 g/mol
LogP5.91
Rot. Bonds9

About N-[3-[[(1R)-6'-[2-[(4-fluorophenyl)methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]-2-oxoethyl]spiro[2,3-dihydroindene-1,3'-2,5-dioxa-6-azabicyclo[2.1.1]hexane]-5-yl]carbamoylamino]phenyl]propanamide

N-[3-[[(1R)-6'-[2-[(4-fluorophenyl)methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]-2-oxoethyl]spiro[2,3-dihydroindene-1,3'-2,5-dioxa-6-azabicyclo[2.1.1]hexane]-5-yl]carbamoylamino]phenyl]propanamide (PubChem CID 118958695) has the molecular formula C33H33F4N5O5 and a molecular weight of 655.65 g/mol. Its IUPAC name is N-[3-[[(1R)-6'-[2-[(4-fluorophenyl)methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]-2-oxoethyl]spiro[2,3-dihydroindene-1,3'-2,5-dioxa-6-azabicyclo[2.1.1]hexane]-5-yl]carbamoylamino]phenyl]propanamide.

Molecular Properties

Compound NameN-[3-[[(1R)-6'-[2-[(4-fluorophenyl)methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]-2-oxoethyl]spiro[2,3-dihydroindene-1,3'-2,5-dioxa-6-azabicyclo[2.1.1]hexane]-5-yl]carbamoylamino]phenyl]propanamide
PubChem CID118958695
Molecular FormulaC33H33F4N5O5
Molecular Weight655.65 g/mol
Exact Mass655.24
IUPAC NameN-[3-[[(1R)-6'-[2-[(4-fluorophenyl)methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]-2-oxoethyl]spiro[2,3-dihydroindene-1,3'-2,5-dioxa-6-azabicyclo[2.1.1]hexane]-5-yl]carbamoylamino]phenyl]propanamide
SMILESCCC(=O)Nc1cccc(NC(=O)Nc2ccc3c(c2)CC[C@@]32OC3OC2N3CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(F)(F)F)c1
InChIInChI=1S/C33H33F4N5O5/c1-3-27(43)38-23-5-4-6-24(16-23)39-30(45)40-25-11-12-26-21(15-25)13-14-32(26)29-42(31(46-29)47-32)18-28(44)41(19(2)33(35,36)37)17-20-7-9-22(34)10-8-20/h4-12,15-16,19,29,31H,3,13-14,17-18H2,1-2H3,(H,38,43)(H2,39,40,45)/t19-,29?,31?,32+/m0/s1
InChIKeyQBLUYRMRSHYEIO-IJIGKHNWSA-N
XLogP5.91
TPSA112.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.65
LogP ≤ 55.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[3-[[(1R)-6'-[2-[(4-fluorophenyl)methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]-2-oxoethyl]spiro[2,3-dihydroindene-1,3'-2,5-dioxa-6-azabicyclo[2.1.1]hexane]-5-yl]carbamoylamino]phenyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[(1R)-6'-[2-[(4-fluorophenyl)methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]-2-oxoethyl]spiro[2,3-dihydroindene-1,3'-2,5-dioxa-6-azabicyclo[2.1.1]hexane]-5-yl]carbamoylamino]phenyl]propanamide?
The IUPAC name of N-[3-[[(1R)-6'-[2-[(4-fluorophenyl)methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]-2-oxoethyl]spiro[2,3-dihydroindene-1,3'-2,5-dioxa-6-azabicyclo[2.1.1]hexane]-5-yl]carbamoylamino]phenyl]propanamide (CID 118958695) is N-[3-[[(1R)-6'-[2-[(4-fluorophenyl)methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]-2-oxoethyl]spiro[2,3-dihydroindene-1,3'-2,5-dioxa-6-azabicyclo[2.1.1]hexane]-5-yl]carbamoylamino]phenyl]propanamide.
What is the SMILES notation for N-[3-[[(1R)-6'-[2-[(4-fluorophenyl)methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]-2-oxoethyl]spiro[2,3-dihydroindene-1,3'-2,5-dioxa-6-azabicyclo[2.1.1]hexane]-5-yl]carbamoylamino]phenyl]propanamide?
The canonical SMILES for N-[3-[[(1R)-6'-[2-[(4-fluorophenyl)methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]-2-oxoethyl]spiro[2,3-dihydroindene-1,3'-2,5-dioxa-6-azabicyclo[2.1.1]hexane]-5-yl]carbamoylamino]phenyl]propanamide is CCC(=O)Nc1cccc(NC(=O)Nc2ccc3c(c2)CC[C@@]32OC3OC2N3CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(F)(F)F)c1.
What is the InChIKey of N-[3-[[(1R)-6'-[2-[(4-fluorophenyl)methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]-2-oxoethyl]spiro[2,3-dihydroindene-1,3'-2,5-dioxa-6-azabicyclo[2.1.1]hexane]-5-yl]carbamoylamino]phenyl]propanamide?
The InChIKey is QBLUYRMRSHYEIO-IJIGKHNWSA-N. The full InChI is InChI=1S/C33H33F4N5O5/c1-3-27(43)38-23-5-4-6-24(16-23)39-30(45)40-25-11-12-26-21(15-25)13-14-32(26)29-42(31(46-29)47-32)18-28(44)41(19(2)33(35,36)37)17-20-7-9-22(34)10-8-20/h4-12,15-16,19,29,31H,3,13-14,17-18H2,1-2H3,(H,38,43)(H2,39,40,45)/t19-,29?,31?,32+/m0/s1.
What are the key properties of N-[3-[[(1R)-6'-[2-[(4-fluorophenyl)methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]-2-oxoethyl]spiro[2,3-dihydroindene-1,3'-2,5-dioxa-6-azabicyclo[2.1.1]hexane]-5-yl]carbamoylamino]phenyl]propanamide?
N-[3-[[(1R)-6'-[2-[(4-fluorophenyl)methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]-2-oxoethyl]spiro[2,3-dihydroindene-1,3'-2,5-dioxa-6-azabicyclo[2.1.1]hexane]-5-yl]carbamoylamino]phenyl]propanamide has a molecular weight of 655.65 g/mol, XLogP of 5.91, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(1R)-6'-[2-[(4-fluorophenyl)methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]-2-oxoethyl]spiro[2,3-dihydroindene-1,3'-2,5-dioxa-6-azabicyclo[2.1.1]hexane]-5-yl]carbamoylamino]phenyl]propanamide is sourced from PubChem (CID 118958695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).