1-tert-butyl-4-(4-fluoro-2-phosphanylphenyl)-N-[4-(4-hydroxyphenyl)-4-(propanoylamino)butyl]pyrrolidine-3-carboxamide

C28H39FN3O3P — CID 163494089

IUPAC1-tert-butyl-4-(4-fluoro-2-phosphanylphenyl)-N-[4-(4-hydroxyphenyl)-4-(propanoylamino)butyl]pyrrolidine-3-carboxamide
SMILESCCC(=O)NC(CCCNC(=O)C1CN(C(C)(C)C)CC1c1ccc(F)cc1P)c1ccc(O)cc1
InChIInChI=1S/C28H39FN3O3P/c1-5-26(34)31-24(18-8-11-20(33)12-9-18)7-6-14-30-27(35)23-17-32(28(2,3)4)16-22(23)21-13-10-19(29)15-25(21)36/h8-13,15,22-24,33H,5-7,14,16-17,36H2,1-4H3,(H,30,35)(H,31,34)
InChIKeyCPERXTDNSNHFDG-UHFFFAOYSA-N
MW515.61 g/mol
LogP4.01
Rot. Bonds9

About 1-tert-butyl-4-(4-fluoro-2-phosphanylphenyl)-N-[4-(4-hydroxyphenyl)-4-(propanoylamino)butyl]pyrrolidine-3-carboxamide

1-tert-butyl-4-(4-fluoro-2-phosphanylphenyl)-N-[4-(4-hydroxyphenyl)-4-(propanoylamino)butyl]pyrrolidine-3-carboxamide (PubChem CID 163494089) has the molecular formula C28H39FN3O3P and a molecular weight of 515.61 g/mol. Its IUPAC name is 1-tert-butyl-4-(4-fluoro-2-phosphanylphenyl)-N-[4-(4-hydroxyphenyl)-4-(propanoylamino)butyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-4-(4-fluoro-2-phosphanylphenyl)-N-[4-(4-hydroxyphenyl)-4-(propanoylamino)butyl]pyrrolidine-3-carboxamide
PubChem CID163494089
Molecular FormulaC28H39FN3O3P
Molecular Weight515.61 g/mol
Exact Mass515.27
IUPAC Name1-tert-butyl-4-(4-fluoro-2-phosphanylphenyl)-N-[4-(4-hydroxyphenyl)-4-(propanoylamino)butyl]pyrrolidine-3-carboxamide
SMILESCCC(=O)NC(CCCNC(=O)C1CN(C(C)(C)C)CC1c1ccc(F)cc1P)c1ccc(O)cc1
InChIInChI=1S/C28H39FN3O3P/c1-5-26(34)31-24(18-8-11-20(33)12-9-18)7-6-14-30-27(35)23-17-32(28(2,3)4)16-22(23)21-13-10-19(29)15-25(21)36/h8-13,15,22-24,33H,5-7,14,16-17,36H2,1-4H3,(H,30,35)(H,31,34)
InChIKeyCPERXTDNSNHFDG-UHFFFAOYSA-N
XLogP4.01
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.61
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S,4R)-N-[2-[[(2S)-2-acetamido-3-(4,4-difluorocyclohexyl)propanoyl]amino]ethyl]-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carboxamide
CID 162607243
N-[3-[[1-(4-fluorophenyl)-3,3-dimethylbutyl]amino]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide
CID 47044236
2-(2,4-difluorophenyl)-N-[3-(methylamino)propyl]cyclopropane-1-carboxamide
CID 119432498
cis-(1S,2R)-2-(2,4-difluorophenyl)-N-[3-(methanesulfonamido)propyl]cyclopropane-1-carboxamide
CID 96533325
N-[(1S)-1-[2-[1-[1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-fluorophenyl]ethyl]acetamide
CID 59120395
(4R)-N-[(4S)-4-(butanoylamino)-4-(4-chlorocyclohexa-1,3-dien-1-yl)butyl]-1-tert-butyl-4-(4,6-difluorocyclohexa-2,4-dien-1-yl)pyrrolidine-3-carboxamide
CID 70919282
4-[[(1R,2R)-2-(2,4-difluorophenyl)cyclopropanecarbonyl]amino]butanoic acid
CID 124700868
N-[(2S)-1-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-cyclopentyl-1-oxopropan-2-yl]acetamide
CID 138628311
(3R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 175476106
[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-[1-cyclohexyl-2-(propan-2-ylamino)ethyl]piperazin-1-yl]methanone
CID 10098133
[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(2S)-2-methylpiperazin-1-yl]methanone
CID 138628272
2-(2,4-difluorophenyl)-N-[3-(4-hydroxypiperidin-1-yl)propyl]cyclopropane-1-carboxamide
CID 111433991

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-(4-fluoro-2-phosphanylphenyl)-N-[4-(4-hydroxyphenyl)-4-(propanoylamino)butyl]pyrrolidine-3-carboxamide?
The IUPAC name of 1-tert-butyl-4-(4-fluoro-2-phosphanylphenyl)-N-[4-(4-hydroxyphenyl)-4-(propanoylamino)butyl]pyrrolidine-3-carboxamide (CID 163494089) is 1-tert-butyl-4-(4-fluoro-2-phosphanylphenyl)-N-[4-(4-hydroxyphenyl)-4-(propanoylamino)butyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-tert-butyl-4-(4-fluoro-2-phosphanylphenyl)-N-[4-(4-hydroxyphenyl)-4-(propanoylamino)butyl]pyrrolidine-3-carboxamide?
The canonical SMILES for 1-tert-butyl-4-(4-fluoro-2-phosphanylphenyl)-N-[4-(4-hydroxyphenyl)-4-(propanoylamino)butyl]pyrrolidine-3-carboxamide is CCC(=O)NC(CCCNC(=O)C1CN(C(C)(C)C)CC1c1ccc(F)cc1P)c1ccc(O)cc1.
What is the InChIKey of 1-tert-butyl-4-(4-fluoro-2-phosphanylphenyl)-N-[4-(4-hydroxyphenyl)-4-(propanoylamino)butyl]pyrrolidine-3-carboxamide?
The InChIKey is CPERXTDNSNHFDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39FN3O3P/c1-5-26(34)31-24(18-8-11-20(33)12-9-18)7-6-14-30-27(35)23-17-32(28(2,3)4)16-22(23)21-13-10-19(29)15-25(21)36/h8-13,15,22-24,33H,5-7,14,16-17,36H2,1-4H3,(H,30,35)(H,31,34).
What are the key properties of 1-tert-butyl-4-(4-fluoro-2-phosphanylphenyl)-N-[4-(4-hydroxyphenyl)-4-(propanoylamino)butyl]pyrrolidine-3-carboxamide?
1-tert-butyl-4-(4-fluoro-2-phosphanylphenyl)-N-[4-(4-hydroxyphenyl)-4-(propanoylamino)butyl]pyrrolidine-3-carboxamide has a molecular weight of 515.61 g/mol, XLogP of 4.01, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-(4-fluoro-2-phosphanylphenyl)-N-[4-(4-hydroxyphenyl)-4-(propanoylamino)butyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 163494089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).