methyl N-[4-[8-[(2R)-2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-methylbutanoyl]-3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl]phenyl]carbamate

C29H33F4N5O5 — CID 129234461

IUPACmethyl N-[4-[8-[(2R)-2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-methylbutanoyl]-3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(N2CN(C)C(=O)C23CCN(C(=O)[C@H](NC(=O)c2cc(C(F)(F)F)ccc2F)C(C)C)CC3)cc1
InChIInChI=1S/C29H33F4N5O5/c1-17(2)23(35-24(39)21-15-18(29(31,32)33)5-10-22(21)30)25(40)37-13-11-28(12-14-37)26(41)36(3)16-38(28)20-8-6-19(7-9-20)34-27(42)43-4/h5-10,15,17,23H,11-14,16H2,1-4H3,(H,34,42)(H,35,39)/t23-/m1/s1
InChIKeyWNGSYXVSSXGSPQ-HSZRJFAPSA-N
MW607.61 g/mol
LogP4.07
Rot. Bonds6

About methyl N-[4-[8-[(2R)-2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-methylbutanoyl]-3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl]phenyl]carbamate

methyl N-[4-[8-[(2R)-2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-methylbutanoyl]-3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl]phenyl]carbamate (PubChem CID 129234461) has the molecular formula C29H33F4N5O5 and a molecular weight of 607.61 g/mol. Its IUPAC name is methyl N-[4-[8-[(2R)-2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-methylbutanoyl]-3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[8-[(2R)-2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-methylbutanoyl]-3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl]phenyl]carbamate
PubChem CID129234461
Molecular FormulaC29H33F4N5O5
Molecular Weight607.61 g/mol
Exact Mass607.24
IUPAC Namemethyl N-[4-[8-[(2R)-2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-methylbutanoyl]-3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(N2CN(C)C(=O)C23CCN(C(=O)[C@H](NC(=O)c2cc(C(F)(F)F)ccc2F)C(C)C)CC3)cc1
InChIInChI=1S/C29H33F4N5O5/c1-17(2)23(35-24(39)21-15-18(29(31,32)33)5-10-22(21)30)25(40)37-13-11-28(12-14-37)26(41)36(3)16-38(28)20-8-6-19(7-9-20)34-27(42)43-4/h5-10,15,17,23H,11-14,16H2,1-4H3,(H,34,42)(H,35,39)/t23-/m1/s1
InChIKeyWNGSYXVSSXGSPQ-HSZRJFAPSA-N
XLogP4.07
TPSA111.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.61
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl N-[4-[8-[(2R)-2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-methylbutanoyl]-3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl]phenyl]carbamate with MolForge

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Related Compounds

3,4-Difluoro-N-{2-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-YL]ethyl}benzamide
CID 53393916
Fluspiperone
CID 166535
1-{2-[((S)-1-((1S,2R,4R)-4-(isopropyl(methyl)amino)-2-propylcyclohexyl)-2-oxopyrrolidin-3-yl)carbamoyl]-4-(trifluoromethyl)phenyl}-3-ethylurea
CID 68767049
N-(2-(4-Oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)ethyl)-4-(trifluoromethyl)benzamide
CID 25105714
N-[(3S)-1-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]-2-oxopyrrolidin-3-yl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide
CID 16066354
4-fluoro-N-[2-[1-(4-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]benzamide
CID 21428808
1-(3-((2S,4R)-4-(4-fluorobenzyl)-1-(2-amino-2-oxoethyl)piperidin-2-yl)propyl)-3-(3,5-diacetylphenyl)urea
CID 44419299
(S)-3,4-difluoro-N-(1-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)propan-2-yl)benzamide
CID 44591892
4-fluoro-N-[2-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]benzamide
CID 46939227
N-[2-[1-(3,4-difluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]-4-fluorobenzamide
CID 46939324
US10233182, Example 184
CID 118417189
US10233182, Example 190
CID 118417376

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[8-[(2R)-2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-methylbutanoyl]-3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl]phenyl]carbamate?
The IUPAC name of methyl N-[4-[8-[(2R)-2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-methylbutanoyl]-3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl]phenyl]carbamate (CID 129234461) is methyl N-[4-[8-[(2R)-2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-methylbutanoyl]-3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[8-[(2R)-2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-methylbutanoyl]-3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[8-[(2R)-2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-methylbutanoyl]-3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl]phenyl]carbamate is COC(=O)Nc1ccc(N2CN(C)C(=O)C23CCN(C(=O)[C@H](NC(=O)c2cc(C(F)(F)F)ccc2F)C(C)C)CC3)cc1.
What is the InChIKey of methyl N-[4-[8-[(2R)-2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-methylbutanoyl]-3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl]phenyl]carbamate?
The InChIKey is WNGSYXVSSXGSPQ-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H33F4N5O5/c1-17(2)23(35-24(39)21-15-18(29(31,32)33)5-10-22(21)30)25(40)37-13-11-28(12-14-37)26(41)36(3)16-38(28)20-8-6-19(7-9-20)34-27(42)43-4/h5-10,15,17,23H,11-14,16H2,1-4H3,(H,34,42)(H,35,39)/t23-/m1/s1.
What are the key properties of methyl N-[4-[8-[(2R)-2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-methylbutanoyl]-3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl]phenyl]carbamate?
methyl N-[4-[8-[(2R)-2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-methylbutanoyl]-3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl]phenyl]carbamate has a molecular weight of 607.61 g/mol, XLogP of 4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[8-[(2R)-2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-methylbutanoyl]-3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl]phenyl]carbamate is sourced from PubChem (CID 129234461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).