4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-(trifluoromethoxy)benzoic acid

C29H33F3N4O5 — CID 150877082

IUPAC4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-(trifluoromethoxy)benzoic acid
SMILESCOC(=O)N[C@H](CN1C[C@@H](C)C[C@H]1c1ncc(-c2ccc(-c3ccc(C(=O)O)cc3OC(F)(F)F)cc2)[nH]1)C(C)C
InChIInChI=1S/C29H33F3N4O5/c1-16(2)23(35-28(39)40-4)15-36-14-17(3)11-24(36)26-33-13-22(34-26)19-7-5-18(6-8-19)21-10-9-20(27(37)38)12-25(21)41-29(30,31)32/h5-10,12-13,16-17,23-24H,11,14-15H2,1-4H3,(H,33,34)(H,35,39)(H,37,38)/t17-,23+,24-/m0/s1
InChIKeyKVFKWFKMSURMFB-VWMXVWASSA-N
MW574.60 g/mol
LogP6.10
Rot. Bonds9

About 4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-(trifluoromethoxy)benzoic acid

4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-(trifluoromethoxy)benzoic acid (PubChem CID 150877082) has the molecular formula C29H33F3N4O5 and a molecular weight of 574.60 g/mol. Its IUPAC name is 4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-(trifluoromethoxy)benzoic acid.

Molecular Properties

Compound Name4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-(trifluoromethoxy)benzoic acid
PubChem CID150877082
Molecular FormulaC29H33F3N4O5
Molecular Weight574.60 g/mol
Exact Mass574.24
IUPAC Name4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-(trifluoromethoxy)benzoic acid
SMILESCOC(=O)N[C@H](CN1C[C@@H](C)C[C@H]1c1ncc(-c2ccc(-c3ccc(C(=O)O)cc3OC(F)(F)F)cc2)[nH]1)C(C)C
InChIInChI=1S/C29H33F3N4O5/c1-16(2)23(35-28(39)40-4)15-36-14-17(3)11-24(36)26-33-13-22(34-26)19-7-5-18(6-8-19)21-10-9-20(27(37)38)12-25(21)41-29(30,31)32/h5-10,12-13,16-17,23-24H,11,14-15H2,1-4H3,(H,33,34)(H,35,39)(H,37,38)/t17-,23+,24-/m0/s1
InChIKeyKVFKWFKMSURMFB-VWMXVWASSA-N
XLogP6.10
TPSA116.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.60
LogP ≤ 56.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-(trifluoromethoxy)benzoic acid with MolForge

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Related Compounds

methyl N-[(2S)-3-methyl-1-[(2S,4S)-4-methyl-2-[5-[4-[2-[(2S,4S)-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 89451548
methyl N-[(2S)-1-[(2S,4R)-2-[5-[4-[2-[(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 89451493
methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[5-chloro-4-[[6-[[(2S)-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]propyl]amino]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 134568145
methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[5-chloro-4-[[6-[(2R)-4-formyl-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 129190223
methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 53248399
methyl N-[1-[(2S,4S)-2-[5-[4-[4-[2-[(2S,4S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 130457732
methyl N-[1-[2-[5-[4-[5-chloro-4-[[6-[4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 78110316
methyl N-[1-[2-[5-[4-[5-chloro-4-[[6-[2,5-dimethyl-4-(methylcarbamoyl)piperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 78109252
methyl N-[1-[2-[5-[4-[4-[[8-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 123967184
methyl N-[2-[2-[5-[4-[4-[[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]piperidine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
CID 123506437
methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[6-[(2R,5S)-2,5-dimethylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 67495012
N-[2-chloro-4-[4-[2-(1,4-dimethylpyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]-5-(trifluoromethoxy)phenyl]-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamide
CID 134568179

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-(trifluoromethoxy)benzoic acid?
The IUPAC name of 4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-(trifluoromethoxy)benzoic acid (CID 150877082) is 4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-(trifluoromethoxy)benzoic acid.
What is the SMILES notation for 4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-(trifluoromethoxy)benzoic acid?
The canonical SMILES for 4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-(trifluoromethoxy)benzoic acid is COC(=O)N[C@H](CN1C[C@@H](C)C[C@H]1c1ncc(-c2ccc(-c3ccc(C(=O)O)cc3OC(F)(F)F)cc2)[nH]1)C(C)C.
What is the InChIKey of 4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-(trifluoromethoxy)benzoic acid?
The InChIKey is KVFKWFKMSURMFB-VWMXVWASSA-N. The full InChI is InChI=1S/C29H33F3N4O5/c1-16(2)23(35-28(39)40-4)15-36-14-17(3)11-24(36)26-33-13-22(34-26)19-7-5-18(6-8-19)21-10-9-20(27(37)38)12-25(21)41-29(30,31)32/h5-10,12-13,16-17,23-24H,11,14-15H2,1-4H3,(H,33,34)(H,35,39)(H,37,38)/t17-,23+,24-/m0/s1.
What are the key properties of 4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-(trifluoromethoxy)benzoic acid?
4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-(trifluoromethoxy)benzoic acid has a molecular weight of 574.60 g/mol, XLogP of 6.10, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-(trifluoromethoxy)benzoic acid is sourced from PubChem (CID 150877082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).