[(3R,4R,5S,6S)-1-[4-(tert-butylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-(pyrrolidine-1-carbonyl)-6-(trifluoromethyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone

C33H43F4N3O3 — CID 25099907

IUPAC[(3R,4R,5S,6S)-1-[4-(tert-butylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-(pyrrolidine-1-carbonyl)-6-(trifluoromethyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone
SMILESCc1c(F)cccc1[C@H]1[C@H](C(=O)N2CCCC2)[C@@H](C(F)(F)F)N(CCCCNC(C)(C)C)C[C@@H]1C(=O)c1cccc(O)c1
InChIInChI=1S/C33H43F4N3O3/c1-21-24(13-10-14-26(21)34)27-25(29(42)22-11-9-12-23(41)19-22)20-40(18-6-5-15-38-32(2,3)4)30(33(35,36)37)28(27)31(43)39-16-7-8-17-39/h9-14,19,25,27-28,30,38,41H,5-8,15-18,20H2,1-4H3/t25-,27+,28-,30-/m0/s1
InChIKeyRYGVJPJUJOWTKS-IPRQJHLYSA-N
MW605.72 g/mol
LogP6.08
Rot. Bonds9

About [(3R,4R,5S,6S)-1-[4-(tert-butylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-(pyrrolidine-1-carbonyl)-6-(trifluoromethyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone

[(3R,4R,5S,6S)-1-[4-(tert-butylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-(pyrrolidine-1-carbonyl)-6-(trifluoromethyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone (PubChem CID 25099907) has the molecular formula C33H43F4N3O3 and a molecular weight of 605.72 g/mol. Its IUPAC name is [(3R,4R,5S,6S)-1-[4-(tert-butylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-(pyrrolidine-1-carbonyl)-6-(trifluoromethyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone.

Molecular Properties

Compound Name[(3R,4R,5S,6S)-1-[4-(tert-butylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-(pyrrolidine-1-carbonyl)-6-(trifluoromethyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone
PubChem CID25099907
Molecular FormulaC33H43F4N3O3
Molecular Weight605.72 g/mol
Exact Mass605.32
IUPAC Name[(3R,4R,5S,6S)-1-[4-(tert-butylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-(pyrrolidine-1-carbonyl)-6-(trifluoromethyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone
SMILESCc1c(F)cccc1[C@H]1[C@H](C(=O)N2CCCC2)[C@@H](C(F)(F)F)N(CCCCNC(C)(C)C)C[C@@H]1C(=O)c1cccc(O)c1
InChIInChI=1S/C33H43F4N3O3/c1-21-24(13-10-14-26(21)34)27-25(29(42)22-11-9-12-23(41)19-22)20-40(18-6-5-15-38-32(2,3)4)30(33(35,36)37)28(27)31(43)39-16-7-8-17-39/h9-14,19,25,27-28,30,38,41H,5-8,15-18,20H2,1-4H3/t25-,27+,28-,30-/m0/s1
InChIKeyRYGVJPJUJOWTKS-IPRQJHLYSA-N
XLogP6.08
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.72
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(3R,4R,5S,6S)-1-[4-(azetidin-1-yl)butyl]-4-(3-fluoro-2-methylphenyl)-5-(pyrrolidine-1-carbonyl)-6-(trifluoromethyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone
CID 25100213
[(3R,4S,5R)-4-(3-fluoro-2-methylphenyl)-5-(piperidine-1-carbonyl)-1-(4,4,4-trifluorobutyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone
CID 69185705
1-[(3R,4R,5R)-4-(3-fluoro-2-methylphenyl)-3-(3-hydroxybenzoyl)-5-(piperidine-1-carbonyl)piperidin-1-yl]ethanone
CID 68882971
[(3R,5S)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]-(1-methylazetidin-3-yl)methanone
CID 69173282
4-(3-fluoro-2-methylphenyl)-3-(3-hydroxybenzoyl)-2-methyl-5-(piperidine-1-carbonyl)piperidine-1-carboxylic acid
CID 68881069
[(3R,4R,5S)-4-(3-fluoro-2-methylphenyl)-1-[4-(propylamino)butyl]-5-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]piperidin-3-yl]-(3-hydroxyphenyl)methanone
CID 91064468
[(3R,4R,5S)-1-[4-(cyclobutylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]piperidin-3-yl]-(3-hydroxyphenyl)methanone
CID 90730472
4-(azetidin-1-yl)-1-[4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]butan-1-one
CID 91046657
[(3S,5R)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)-1-(4-methylpiperazine-1-carbonyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone
CID 69174575
[(3R,4R,5S)-1-(3-aminopropyl)-4-(3-fluoro-2-methylphenyl)-5-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]piperidin-3-yl]-(3-hydroxyphenyl)methanone
CID 91099208
N-[2-[(3R,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]ethyl]-N-methylacetamide
CID 68882687
[(3R,5R)-1-(2-aminocyclohexyl)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone
CID 68883367

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5S,6S)-1-[4-(tert-butylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-(pyrrolidine-1-carbonyl)-6-(trifluoromethyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone?
The IUPAC name of [(3R,4R,5S,6S)-1-[4-(tert-butylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-(pyrrolidine-1-carbonyl)-6-(trifluoromethyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone (CID 25099907) is [(3R,4R,5S,6S)-1-[4-(tert-butylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-(pyrrolidine-1-carbonyl)-6-(trifluoromethyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone.
What is the SMILES notation for [(3R,4R,5S,6S)-1-[4-(tert-butylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-(pyrrolidine-1-carbonyl)-6-(trifluoromethyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone?
The canonical SMILES for [(3R,4R,5S,6S)-1-[4-(tert-butylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-(pyrrolidine-1-carbonyl)-6-(trifluoromethyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone is Cc1c(F)cccc1[C@H]1[C@H](C(=O)N2CCCC2)[C@@H](C(F)(F)F)N(CCCCNC(C)(C)C)C[C@@H]1C(=O)c1cccc(O)c1.
What is the InChIKey of [(3R,4R,5S,6S)-1-[4-(tert-butylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-(pyrrolidine-1-carbonyl)-6-(trifluoromethyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone?
The InChIKey is RYGVJPJUJOWTKS-IPRQJHLYSA-N. The full InChI is InChI=1S/C33H43F4N3O3/c1-21-24(13-10-14-26(21)34)27-25(29(42)22-11-9-12-23(41)19-22)20-40(18-6-5-15-38-32(2,3)4)30(33(35,36)37)28(27)31(43)39-16-7-8-17-39/h9-14,19,25,27-28,30,38,41H,5-8,15-18,20H2,1-4H3/t25-,27+,28-,30-/m0/s1.
What are the key properties of [(3R,4R,5S,6S)-1-[4-(tert-butylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-(pyrrolidine-1-carbonyl)-6-(trifluoromethyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone?
[(3R,4R,5S,6S)-1-[4-(tert-butylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-(pyrrolidine-1-carbonyl)-6-(trifluoromethyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone has a molecular weight of 605.72 g/mol, XLogP of 6.08, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5S,6S)-1-[4-(tert-butylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-(pyrrolidine-1-carbonyl)-6-(trifluoromethyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone is sourced from PubChem (CID 25099907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).