(2S,4S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-4-[(3S)-3-methyl-4-sulfamoylpiperazin-1-yl]-N-phenylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid

C28H31ClF3N9O6S — CID 118107703

IUPAC(2S,4S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-4-[(3S)-3-methyl-4-sulfamoylpiperazin-1-yl]-N-phenylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESC[C@H]1CN([C@H]2C[C@@H](C(=O)Nc3ccccc3)N(C(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)C2)CCN1S(N)(=O)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C26H30ClN9O4S.C2HF3O2/c1-18-15-33(11-12-36(18)41(28,39)40)22-14-24(26(38)30-21-5-3-2-4-6-21)34(16-22)25(37)10-7-19-13-20(27)8-9-23(19)35-17-29-31-32-35;3-2(4,5)1(6)7/h2-10,13,17-18,22,24H,11-12,14-16H2,1H3,(H,30,38)(H2,28,39,40);(H,6,7)/b10-7+;/t18-,22-,24-;/m0./s1
InChIKeyCVQUATMBDSQYSB-NWLPYULOSA-N
MW714.13 g/mol
LogP1.78
Rot. Bonds7

About (2S,4S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-4-[(3S)-3-methyl-4-sulfamoylpiperazin-1-yl]-N-phenylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid

(2S,4S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-4-[(3S)-3-methyl-4-sulfamoylpiperazin-1-yl]-N-phenylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 118107703) has the molecular formula C28H31ClF3N9O6S and a molecular weight of 714.13 g/mol. Its IUPAC name is (2S,4S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-4-[(3S)-3-methyl-4-sulfamoylpiperazin-1-yl]-N-phenylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S,4S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-4-[(3S)-3-methyl-4-sulfamoylpiperazin-1-yl]-N-phenylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID118107703
Molecular FormulaC28H31ClF3N9O6S
Molecular Weight714.13 g/mol
Exact Mass713.18
IUPAC Name(2S,4S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-4-[(3S)-3-methyl-4-sulfamoylpiperazin-1-yl]-N-phenylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESC[C@H]1CN([C@H]2C[C@@H](C(=O)Nc3ccccc3)N(C(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)C2)CCN1S(N)(=O)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C26H30ClN9O4S.C2HF3O2/c1-18-15-33(11-12-36(18)41(28,39)40)22-14-24(26(38)30-21-5-3-2-4-6-21)34(16-22)25(37)10-7-19-13-20(27)8-9-23(19)35-17-29-31-32-35;3-2(4,5)1(6)7/h2-10,13,17-18,22,24H,11-12,14-16H2,1H3,(H,30,38)(H2,28,39,40);(H,6,7)/b10-7+;/t18-,22-,24-;/m0./s1
InChIKeyCVQUATMBDSQYSB-NWLPYULOSA-N
XLogP1.78
TPSA196.95 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500714.13
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2S,4S)-4-[4-(benzenesulfonyl)piperazin-1-yl]-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-phenylpyrrolidine-2-carboxamide
CID 72550187
(2S,4S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-4-[(3S)-3-methyl-4-sulfamoylpiperazin-1-yl]-N-phenylpyrrolidine-2-carboxamide
CID 90033784
N-(4-methoxycarboxylaminophenyl)-7-(5-chloro-2-(1H-tetrazol-1-yl)phenyl)-5-oxo-1,2,3,5-tetrahydroindolizine-3-carboxamide
CID 118319745
(2S)-1-[(2R)-2-amino-4,4-dimethylpentanoyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-4,4-difluoropyrrolidine-2-carboxamide
CID 9847508
1-[(2R)-2-amino-3-(1-methylcyclopropyl)propanoyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-4,4-difluoropyrrolidine-2-carboxamide
CID 10027610
1-[(2R)-2-amino-4,4-dimethylpentanoyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-4,4-difluoropyrrolidine-2-carboxamide
CID 11754447
(1S,3S,5S)-2-[2-amino-2-(2-fluorophenyl)acetyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 25154653
(1S,2S,5R)-3-[2-amino-2-(2-fluorophenyl)acetyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 25154654
methyl N-[4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-piperidin-4-ylbutanoyl]amino]-2-fluorophenyl]carbamate
CID 59402094
2-[[4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-2-fluorobenzoyl]-methylamino]acetic acid
CID 59402150
methyl (10E,12Z,15S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-5-(methoxycarbonylamino)-9-(trifluoromethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-2(7),3,5,10,12-pentaene-9-carboxylate
CID 67357069
methyl N-[4-[[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-4-piperidin-4-ylbutanoyl]amino]-2-fluorophenyl]carbamate
CID 68476529

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-4-[(3S)-3-methyl-4-sulfamoylpiperazin-1-yl]-N-phenylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S,4S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-4-[(3S)-3-methyl-4-sulfamoylpiperazin-1-yl]-N-phenylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 118107703) is (2S,4S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-4-[(3S)-3-methyl-4-sulfamoylpiperazin-1-yl]-N-phenylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S,4S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-4-[(3S)-3-methyl-4-sulfamoylpiperazin-1-yl]-N-phenylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S,4S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-4-[(3S)-3-methyl-4-sulfamoylpiperazin-1-yl]-N-phenylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid is C[C@H]1CN([C@H]2C[C@@H](C(=O)Nc3ccccc3)N(C(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)C2)CCN1S(N)(=O)=O.O=C(O)C(F)(F)F.
What is the InChIKey of (2S,4S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-4-[(3S)-3-methyl-4-sulfamoylpiperazin-1-yl]-N-phenylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is CVQUATMBDSQYSB-NWLPYULOSA-N. The full InChI is InChI=1S/C26H30ClN9O4S.C2HF3O2/c1-18-15-33(11-12-36(18)41(28,39)40)22-14-24(26(38)30-21-5-3-2-4-6-21)34(16-22)25(37)10-7-19-13-20(27)8-9-23(19)35-17-29-31-32-35;3-2(4,5)1(6)7/h2-10,13,17-18,22,24H,11-12,14-16H2,1H3,(H,30,38)(H2,28,39,40);(H,6,7)/b10-7+;/t18-,22-,24-;/m0./s1.
What are the key properties of (2S,4S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-4-[(3S)-3-methyl-4-sulfamoylpiperazin-1-yl]-N-phenylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
(2S,4S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-4-[(3S)-3-methyl-4-sulfamoylpiperazin-1-yl]-N-phenylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 714.13 g/mol, XLogP of 1.78, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-4-[(3S)-3-methyl-4-sulfamoylpiperazin-1-yl]-N-phenylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118107703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).