tert-butyl 4-[2-[(1R,4S)-4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopent-2-en-1-yl]ethyl]piperidine-1-carboxylate

C33H47F3N4O5 — CID 169158608

IUPACtert-butyl 4-[2-[(1R,4S)-4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopent-2-en-1-yl]ethyl]piperidine-1-carboxylate
SMILESCO[C@@H]1COCC[C@@H]1N[C@@H]1C=C[C@](CCC2CCN(C(=O)OC(C)(C)C)CC2)(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIInChI=1S/C33H47F3N4O5/c1-31(2,3)45-30(42)39-13-7-22(8-14-39)5-11-32(12-6-25(18-32)38-27-10-16-44-21-28(27)43-4)29(41)40-15-9-26-23(20-40)17-24(19-37-26)33(34,35)36/h6,12,17,19,22,25,27-28,38H,5,7-11,13-16,18,20-21H2,1-4H3/t25-,27+,28-,32+/m1/s1
InChIKeyWQRQWWBDFGLIAQ-AJFCMVSNSA-N
MW636.76 g/mol
LogP5.12
Rot. Bonds7

About tert-butyl 4-[2-[(1R,4S)-4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopent-2-en-1-yl]ethyl]piperidine-1-carboxylate

tert-butyl 4-[2-[(1R,4S)-4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopent-2-en-1-yl]ethyl]piperidine-1-carboxylate (PubChem CID 169158608) has the molecular formula C33H47F3N4O5 and a molecular weight of 636.76 g/mol. Its IUPAC name is tert-butyl 4-[2-[(1R,4S)-4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopent-2-en-1-yl]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[(1R,4S)-4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopent-2-en-1-yl]ethyl]piperidine-1-carboxylate
PubChem CID169158608
Molecular FormulaC33H47F3N4O5
Molecular Weight636.76 g/mol
Exact Mass636.35
IUPAC Nametert-butyl 4-[2-[(1R,4S)-4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopent-2-en-1-yl]ethyl]piperidine-1-carboxylate
SMILESCO[C@@H]1COCC[C@@H]1N[C@@H]1C=C[C@](CCC2CCN(C(=O)OC(C)(C)C)CC2)(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIInChI=1S/C33H47F3N4O5/c1-31(2,3)45-30(42)39-13-7-22(8-14-39)5-11-32(12-6-25(18-32)38-27-10-16-44-21-28(27)43-4)29(41)40-15-9-26-23(20-40)17-24(19-37-26)33(34,35)36/h6,12,17,19,22,25,27-28,38H,5,7-11,13-16,18,20-21H2,1-4H3/t25-,27+,28-,32+/m1/s1
InChIKeyWQRQWWBDFGLIAQ-AJFCMVSNSA-N
XLogP5.12
TPSA93.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.76
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[2-[(1R,4S)-4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopent-2-en-1-yl]ethyl]piperidine-1-carboxylate with MolForge

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Related Compounds

[(1S)-3-[[(4S)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;propane
CID 143046575
[(2R,3aS,5R,6aS)-2-hydroxy-5-[(3-methoxyoxan-4-yl)amino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
CID 71517574
[(3aS,5S,6aR)-5-[[(3R,4R)-3-methoxyoxan-4-yl]amino]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
CID 71768689
[(1R,3S)-3-[[(3R,4S)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
CID 118618886
[5-[(3-methoxyoxan-4-yl)amino]-2-methyl-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
CID 86767124
2-[[(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopentyl]methoxy]acetonitrile
CID 169158714
[5-[(3-methoxyoxan-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3H-cyclopenta[b]furan-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
CID 123978364
[3-[(3-methoxyoxan-4-yl)amino]cyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;2-methylpropane
CID 143046584
butanedioic acid;[(1R,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
CID 154730960
(3aR,5R,6aR)-5-[[(3S,4R)-3-methoxyoxan-4-yl]amino]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide
CID 72947809
[(3aR,5R,6aR)-5-[(3-methoxyoxan-4-yl)amino]-2-methylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
CID 72946014
N-[[(1S)-3-[(3-methoxyoxan-4-yl)amino]-1-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopentyl]methyl]-N-methyl-1,2-oxazole-5-carboxamide
CID 126748616

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(1R,4S)-4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopent-2-en-1-yl]ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[(1R,4S)-4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopent-2-en-1-yl]ethyl]piperidine-1-carboxylate (CID 169158608) is tert-butyl 4-[2-[(1R,4S)-4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopent-2-en-1-yl]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[(1R,4S)-4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopent-2-en-1-yl]ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[(1R,4S)-4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopent-2-en-1-yl]ethyl]piperidine-1-carboxylate is CO[C@@H]1COCC[C@@H]1N[C@@H]1C=C[C@](CCC2CCN(C(=O)OC(C)(C)C)CC2)(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1.
What is the InChIKey of tert-butyl 4-[2-[(1R,4S)-4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopent-2-en-1-yl]ethyl]piperidine-1-carboxylate?
The InChIKey is WQRQWWBDFGLIAQ-AJFCMVSNSA-N. The full InChI is InChI=1S/C33H47F3N4O5/c1-31(2,3)45-30(42)39-13-7-22(8-14-39)5-11-32(12-6-25(18-32)38-27-10-16-44-21-28(27)43-4)29(41)40-15-9-26-23(20-40)17-24(19-37-26)33(34,35)36/h6,12,17,19,22,25,27-28,38H,5,7-11,13-16,18,20-21H2,1-4H3/t25-,27+,28-,32+/m1/s1.
What are the key properties of tert-butyl 4-[2-[(1R,4S)-4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopent-2-en-1-yl]ethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-[(1R,4S)-4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopent-2-en-1-yl]ethyl]piperidine-1-carboxylate has a molecular weight of 636.76 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[(1R,4S)-4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopent-2-en-1-yl]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 169158608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).