methyl N-[4-[2-[(2S,4R)-1-[4-(aminomethyl)piperidine-1-carbonyl]-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-5-chloro-1H-imidazol-4-yl]phenyl]carbamate;bis(2,2,2-trifluoroacetic acid)

C32H42ClF6N7O9S — CID 172825904

IUPACmethyl N-[4-[2-[(2S,4R)-1-[4-(aminomethyl)piperidine-1-carbonyl]-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-5-chloro-1H-imidazol-4-yl]phenyl]carbamate;bis(2,2,2-trifluoroacetic acid)
SMILESCOC(=O)Nc1ccc(-c2nc([C@@H]3C[C@H](C4CCN(S(C)(=O)=O)CC4)CN3C(=O)N3CCC(CN)CC3)[nH]c2Cl)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C28H40ClN7O5S.2C2HF3O2/c1-41-27(37)31-22-5-3-20(4-6-22)24-25(29)33-26(32-24)23-15-21(19-9-13-35(14-10-19)42(2,39)40)17-36(23)28(38)34-11-7-18(16-30)8-12-34;2*3-2(4,5)1(6)7/h3-6,18-19,21,23H,7-17,30H2,1-2H3,(H,31,37)(H,32,33);2*(H,6,7)/t21-,23-;;/m0../s1
InChIKeyUVYTVYVSKAPSAC-CPTHQKRGSA-N
MW850.24 g/mol
LogP5.00
Rot. Bonds6

About methyl N-[4-[2-[(2S,4R)-1-[4-(aminomethyl)piperidine-1-carbonyl]-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-5-chloro-1H-imidazol-4-yl]phenyl]carbamate;bis(2,2,2-trifluoroacetic acid)

methyl N-[4-[2-[(2S,4R)-1-[4-(aminomethyl)piperidine-1-carbonyl]-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-5-chloro-1H-imidazol-4-yl]phenyl]carbamate;bis(2,2,2-trifluoroacetic acid) (PubChem CID 172825904) has the molecular formula C32H42ClF6N7O9S and a molecular weight of 850.24 g/mol. Its IUPAC name is methyl N-[4-[2-[(2S,4R)-1-[4-(aminomethyl)piperidine-1-carbonyl]-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-5-chloro-1H-imidazol-4-yl]phenyl]carbamate;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Namemethyl N-[4-[2-[(2S,4R)-1-[4-(aminomethyl)piperidine-1-carbonyl]-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-5-chloro-1H-imidazol-4-yl]phenyl]carbamate;bis(2,2,2-trifluoroacetic acid)
PubChem CID172825904
Molecular FormulaC32H42ClF6N7O9S
Molecular Weight850.24 g/mol
Exact Mass849.24
IUPAC Namemethyl N-[4-[2-[(2S,4R)-1-[4-(aminomethyl)piperidine-1-carbonyl]-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-5-chloro-1H-imidazol-4-yl]phenyl]carbamate;bis(2,2,2-trifluoroacetic acid)
SMILESCOC(=O)Nc1ccc(-c2nc([C@@H]3C[C@H](C4CCN(S(C)(=O)=O)CC4)CN3C(=O)N3CCC(CN)CC3)[nH]c2Cl)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C28H40ClN7O5S.2C2HF3O2/c1-41-27(37)31-22-5-3-20(4-6-22)24-25(29)33-26(32-24)23-15-21(19-9-13-35(14-10-19)42(2,39)40)17-36(23)28(38)34-11-7-18(16-30)8-12-34;2*3-2(4,5)1(6)7/h3-6,18-19,21,23H,7-17,30H2,1-2H3,(H,31,37)(H,32,33);2*(H,6,7)/t21-,23-;;/m0../s1
InChIKeyUVYTVYVSKAPSAC-CPTHQKRGSA-N
XLogP5.00
TPSA228.56 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.24
LogP ≤ 55.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze methyl N-[4-[2-[(2S,4R)-1-[4-(aminomethyl)piperidine-1-carbonyl]-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-5-chloro-1H-imidazol-4-yl]phenyl]carbamate;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

methyl N-[4-[2-[(4R)-1-[4-(aminomethyl)cyclohexanecarbonyl]-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-5-chloro-1H-imidazol-4-yl]phenyl]carbamate
CID 130216669
methyl N-[4-[5-chloro-2-[(2S,4R)-4-(1-methylsulfonylpiperidin-4-yl)-1-[(4-sulfanylphenyl)methyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]carbamate;bis(2,2,2-trifluoroacetic acid)
CID 159139486
methyl N-[4-[2-[1-(1-carbamimidoylpiperidine-4-carbonyl)-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-5-chloro-1H-imidazol-4-yl]phenyl]carbamate
CID 156758096
[4-[2-[(2S,4R)-1-(1-carbamimidoylpiperidine-4-carbonyl)-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-5-chloro-1H-imidazol-4-yl]phenyl]carbamic acid
CID 118107700
[4-[5-chloro-2-[(2S,4R)-1-[4-(diaminomethylideneamino)benzoyl]-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl] carbamate
CID 122453063
[4-[2-[(2S,4R)-1-(4-carbamimidoylbenzoyl)-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-5-chloro-1H-imidazol-4-yl]phenyl]-methylcarbamic acid
CID 130194159
methyl N-[(2S)-1-[(1R,3S,5R)-3-[5-chloro-4-[4-[4-[5-chloro-2-[(1R,3S,5R)-2-[(2S)-4-methoxy-2-(methoxycarbonylamino)butanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-4-methoxy-1-oxobutan-2-yl]carbamate
CID 58519284
tert-butyl N-[[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]methyl]carbamate
CID 59151723
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CID 67211900
methyl N-[(2S)-1-[(2S)-2-[5-chloro-4-[4-[4-[5-chloro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
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CID 123823421
methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-(2-aminoacetyl)phenyl]phenyl]-5-chloro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;hydrochloride
CID 140594586

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[2-[(2S,4R)-1-[4-(aminomethyl)piperidine-1-carbonyl]-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-5-chloro-1H-imidazol-4-yl]phenyl]carbamate;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of methyl N-[4-[2-[(2S,4R)-1-[4-(aminomethyl)piperidine-1-carbonyl]-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-5-chloro-1H-imidazol-4-yl]phenyl]carbamate;bis(2,2,2-trifluoroacetic acid) (CID 172825904) is methyl N-[4-[2-[(2S,4R)-1-[4-(aminomethyl)piperidine-1-carbonyl]-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-5-chloro-1H-imidazol-4-yl]phenyl]carbamate;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for methyl N-[4-[2-[(2S,4R)-1-[4-(aminomethyl)piperidine-1-carbonyl]-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-5-chloro-1H-imidazol-4-yl]phenyl]carbamate;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for methyl N-[4-[2-[(2S,4R)-1-[4-(aminomethyl)piperidine-1-carbonyl]-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-5-chloro-1H-imidazol-4-yl]phenyl]carbamate;bis(2,2,2-trifluoroacetic acid) is COC(=O)Nc1ccc(-c2nc([C@@H]3C[C@H](C4CCN(S(C)(=O)=O)CC4)CN3C(=O)N3CCC(CN)CC3)[nH]c2Cl)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of methyl N-[4-[2-[(2S,4R)-1-[4-(aminomethyl)piperidine-1-carbonyl]-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-5-chloro-1H-imidazol-4-yl]phenyl]carbamate;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is UVYTVYVSKAPSAC-CPTHQKRGSA-N. The full InChI is InChI=1S/C28H40ClN7O5S.2C2HF3O2/c1-41-27(37)31-22-5-3-20(4-6-22)24-25(29)33-26(32-24)23-15-21(19-9-13-35(14-10-19)42(2,39)40)17-36(23)28(38)34-11-7-18(16-30)8-12-34;2*3-2(4,5)1(6)7/h3-6,18-19,21,23H,7-17,30H2,1-2H3,(H,31,37)(H,32,33);2*(H,6,7)/t21-,23-;;/m0../s1.
What are the key properties of methyl N-[4-[2-[(2S,4R)-1-[4-(aminomethyl)piperidine-1-carbonyl]-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-5-chloro-1H-imidazol-4-yl]phenyl]carbamate;bis(2,2,2-trifluoroacetic acid)?
methyl N-[4-[2-[(2S,4R)-1-[4-(aminomethyl)piperidine-1-carbonyl]-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-5-chloro-1H-imidazol-4-yl]phenyl]carbamate;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 850.24 g/mol, XLogP of 5.00, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[2-[(2S,4R)-1-[4-(aminomethyl)piperidine-1-carbonyl]-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-5-chloro-1H-imidazol-4-yl]phenyl]carbamate;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 172825904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).