(1R,2S,5S)-3-[(2R)-2-(2-fluorophenyl)-2-hydroxyacetyl]-6,6-dimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

C25H29F4N3O6 — CID 166170541

IUPAC(1R,2S,5S)-3-[(2R)-2-(2-fluorophenyl)-2-hydroxyacetyl]-6,6-dimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC1(C)[C@@H]2[C@@H](C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)COC(F)(F)F)N(C(=O)[C@H](O)c3ccccc3F)C[C@@H]21
InChIInChI=1S/C25H29F4N3O6/c1-24(2)14-10-32(23(37)20(34)13-5-3-4-6-15(13)26)19(18(14)24)22(36)31-16(9-12-7-8-30-21(12)35)17(33)11-38-25(27,28)29/h3-6,12,14,16,18-20,34H,7-11H2,1-2H3,(H,30,35)(H,31,36)/t12-,14-,16-,18-,19-,20+/m0/s1
InChIKeyWPFOFIUQVHSNHF-NVBXVFMDSA-N
MW543.51 g/mol
LogP1.46
Rot. Bonds9

About (1R,2S,5S)-3-[(2R)-2-(2-fluorophenyl)-2-hydroxyacetyl]-6,6-dimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-3-[(2R)-2-(2-fluorophenyl)-2-hydroxyacetyl]-6,6-dimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 166170541) has the molecular formula C25H29F4N3O6 and a molecular weight of 543.51 g/mol. Its IUPAC name is (1R,2S,5S)-3-[(2R)-2-(2-fluorophenyl)-2-hydroxyacetyl]-6,6-dimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,5S)-3-[(2R)-2-(2-fluorophenyl)-2-hydroxyacetyl]-6,6-dimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID166170541
Molecular FormulaC25H29F4N3O6
Molecular Weight543.51 g/mol
Exact Mass543.20
IUPAC Name(1R,2S,5S)-3-[(2R)-2-(2-fluorophenyl)-2-hydroxyacetyl]-6,6-dimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC1(C)[C@@H]2[C@@H](C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)COC(F)(F)F)N(C(=O)[C@H](O)c3ccccc3F)C[C@@H]21
InChIInChI=1S/C25H29F4N3O6/c1-24(2)14-10-32(23(37)20(34)13-5-3-4-6-15(13)26)19(18(14)24)22(36)31-16(9-12-7-8-30-21(12)35)17(33)11-38-25(27,28)29/h3-6,12,14,16,18-20,34H,7-11H2,1-2H3,(H,30,35)(H,31,36)/t12-,14-,16-,18-,19-,20+/m0/s1
InChIKeyWPFOFIUQVHSNHF-NVBXVFMDSA-N
XLogP1.46
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.51
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1R,2S,5S)-3-[(2R)-2-(2-fluorophenyl)-2-hydroxyacetyl]-6,6-dimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide with MolForge

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Related Compounds

(1R,2S,5S)-3-[(2R)-2-hydroxy-2-(2-methoxyphenyl)acetyl]-6,6-dimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 166170511
(1R,2S,5S)-3-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 166169891
(1R,2S,5S)-3-[(2S)-2-hydroxy-2-methylbutanoyl]-6,6-dimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 166170638
(1R,2S,5S)-3-[(2-fluorophenyl)sulfamoylsulfinyl]-6,6-dimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 168853077
(3S,3aS,6aR)-2-[(2S)-2-hydroxy-2-phenylacetyl]-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 166170395
(3S,3aS,6aR)-2-[2-(2-chlorophenyl)-2-hydroxyacetyl]-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 166170468
tert-butyl (1R,2S,5S)-2-[[(2S)-4-(2,4-difluorophenoxy)-3-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 177280011
N-[(2S)-1-[(1R,2S,5S)-2-[[4-chloro-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1-oxopentan-2-yl]-4-fluoro-1H-indole-2-carboxamide
CID 166156955
(1R,2S,5S)-N-[(2S)-4-(2,4-difluorophenoxy)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-6,6-dimethyl-3-[(3R)-2-[(2,2,2-trifluoroacetyl)amino]-3-(trifluoromethyl)pentanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 177280018
(1R,2S,5S)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3-(1H-indole-2-carbonyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 166936807
(1R,2S,5S)-6,6-dimethyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-[2-[4-(trifluoromethoxy)phenoxy]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 155817518
(3S)-2-[2-(2-tert-butylanilino)-2-oxoacetyl]-N-[3-oxo-1-(2-oxopyrrolidin-3-yl)-4-(trifluoromethoxy)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 175537510

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-3-[(2R)-2-(2-fluorophenyl)-2-hydroxyacetyl]-6,6-dimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1R,2S,5S)-3-[(2R)-2-(2-fluorophenyl)-2-hydroxyacetyl]-6,6-dimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 166170541) is (1R,2S,5S)-3-[(2R)-2-(2-fluorophenyl)-2-hydroxyacetyl]-6,6-dimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (1R,2S,5S)-3-[(2R)-2-(2-fluorophenyl)-2-hydroxyacetyl]-6,6-dimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1R,2S,5S)-3-[(2R)-2-(2-fluorophenyl)-2-hydroxyacetyl]-6,6-dimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC1(C)[C@@H]2[C@@H](C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)COC(F)(F)F)N(C(=O)[C@H](O)c3ccccc3F)C[C@@H]21.
What is the InChIKey of (1R,2S,5S)-3-[(2R)-2-(2-fluorophenyl)-2-hydroxyacetyl]-6,6-dimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is WPFOFIUQVHSNHF-NVBXVFMDSA-N. The full InChI is InChI=1S/C25H29F4N3O6/c1-24(2)14-10-32(23(37)20(34)13-5-3-4-6-15(13)26)19(18(14)24)22(36)31-16(9-12-7-8-30-21(12)35)17(33)11-38-25(27,28)29/h3-6,12,14,16,18-20,34H,7-11H2,1-2H3,(H,30,35)(H,31,36)/t12-,14-,16-,18-,19-,20+/m0/s1.
What are the key properties of (1R,2S,5S)-3-[(2R)-2-(2-fluorophenyl)-2-hydroxyacetyl]-6,6-dimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,2S,5S)-3-[(2R)-2-(2-fluorophenyl)-2-hydroxyacetyl]-6,6-dimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 543.51 g/mol, XLogP of 1.46, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-3-[(2R)-2-(2-fluorophenyl)-2-hydroxyacetyl]-6,6-dimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 166170541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).