3-[[5-[(3S)-3-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]-2-[[4-(trifluoromethyl)phenyl]methylamino]benzimidazol-1-yl]methyl]piperidine-1-carboxylate

C30H34F3N6O5S- — CID 151420301

IUPAC3-[[5-[(3S)-3-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]-2-[[4-(trifluoromethyl)phenyl]methylamino]benzimidazol-1-yl]methyl]piperidine-1-carboxylate
SMILESC=CS(=O)(=O)NC[C@H]1CCN(C(=O)c2ccc3c(c2)nc(NCc2ccc(C(F)(F)F)cc2)n3CC2CCCN(C(=O)[O-])C2)C1
InChIInChI=1S/C30H35F3N6O5S/c1-2-45(43,44)35-16-21-11-13-37(17-21)27(40)23-7-10-26-25(14-23)36-28(34-15-20-5-8-24(9-6-20)30(31,32)33)39(26)19-22-4-3-12-38(18-22)29(41)42/h2,5-10,14,21-22,35H,1,3-4,11-13,15-19H2,(H,34,36)(H,41,42)/p-1/t21-,22?/m1/s1
InChIKeyPAKAKMXEGACGMY-ZMFCMNQTSA-M
MW647.70 g/mol
LogP3.25
Rot. Bonds10

About 3-[[5-[(3S)-3-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]-2-[[4-(trifluoromethyl)phenyl]methylamino]benzimidazol-1-yl]methyl]piperidine-1-carboxylate

3-[[5-[(3S)-3-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]-2-[[4-(trifluoromethyl)phenyl]methylamino]benzimidazol-1-yl]methyl]piperidine-1-carboxylate (PubChem CID 151420301) has the molecular formula C30H34F3N6O5S- and a molecular weight of 647.70 g/mol. Its IUPAC name is 3-[[5-[(3S)-3-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]-2-[[4-(trifluoromethyl)phenyl]methylamino]benzimidazol-1-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name3-[[5-[(3S)-3-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]-2-[[4-(trifluoromethyl)phenyl]methylamino]benzimidazol-1-yl]methyl]piperidine-1-carboxylate
PubChem CID151420301
Molecular FormulaC30H34F3N6O5S-
Molecular Weight647.70 g/mol
Exact Mass647.23
IUPAC Name3-[[5-[(3S)-3-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]-2-[[4-(trifluoromethyl)phenyl]methylamino]benzimidazol-1-yl]methyl]piperidine-1-carboxylate
SMILESC=CS(=O)(=O)NC[C@H]1CCN(C(=O)c2ccc3c(c2)nc(NCc2ccc(C(F)(F)F)cc2)n3CC2CCCN(C(=O)[O-])C2)C1
InChIInChI=1S/C30H35F3N6O5S/c1-2-45(43,44)35-16-21-11-13-37(17-21)27(40)23-7-10-26-25(14-23)36-28(34-15-20-5-8-24(9-6-20)30(31,32)33)39(26)19-22-4-3-12-38(18-22)29(41)42/h2,5-10,14,21-22,35H,1,3-4,11-13,15-19H2,(H,34,36)(H,41,42)/p-1/t21-,22?/m1/s1
InChIKeyPAKAKMXEGACGMY-ZMFCMNQTSA-M
XLogP3.25
TPSA139.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.70
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[[5-[(3S)-3-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]-2-[[4-(trifluoromethyl)phenyl]methylamino]benzimidazol-1-yl]methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

N-[[(3S)-1-[4-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]methyl]ethenesulfonamide
CID 146210694
2-[5-[(3S)-3-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]-2-pyridinyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 146211217
N-[[1-[3-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]methyl]ethenesulfonamide
CID 146210343
(2S)-2-[4-[(3S)-3-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]phenyl]-3-[(3R)-piperidin-3-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 146210912
6-[(3S)-3-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]-2-piperidin-3-yl-N-[[4-(trifluoromethyl)phenyl]methyl]naphthalene-1-carboxamide
CID 146210660
N-[[1-(3,4-difluorobenzoyl)pyrrolidin-3-yl]methyl]ethenesulfonamide
CID 146210390
N-[[(3S)-1-(naphthalene-2-carbonyl)pyrrolidin-3-yl]methyl]ethenesulfonamide
CID 146211363
2-[4-[3-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]phenyl]-3-(3-fluoropiperidin-3-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 146210769
2-[4-[(3S)-3-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]phenyl]-3-(5-oxopyrrolidin-3-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 146211890
2-[4-[(2S)-2-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 146211923
N-[[(3S)-1-(3,5-difluorobenzoyl)pyrrolidin-3-yl]methyl]ethenesulfonamide
CID 146211417
N-[[(3S)-1-(3,5-dimethylbenzoyl)pyrrolidin-3-yl]methyl]ethenesulfonamide
CID 146210524

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[(3S)-3-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]-2-[[4-(trifluoromethyl)phenyl]methylamino]benzimidazol-1-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of 3-[[5-[(3S)-3-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]-2-[[4-(trifluoromethyl)phenyl]methylamino]benzimidazol-1-yl]methyl]piperidine-1-carboxylate (CID 151420301) is 3-[[5-[(3S)-3-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]-2-[[4-(trifluoromethyl)phenyl]methylamino]benzimidazol-1-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for 3-[[5-[(3S)-3-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]-2-[[4-(trifluoromethyl)phenyl]methylamino]benzimidazol-1-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for 3-[[5-[(3S)-3-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]-2-[[4-(trifluoromethyl)phenyl]methylamino]benzimidazol-1-yl]methyl]piperidine-1-carboxylate is C=CS(=O)(=O)NC[C@H]1CCN(C(=O)c2ccc3c(c2)nc(NCc2ccc(C(F)(F)F)cc2)n3CC2CCCN(C(=O)[O-])C2)C1.
What is the InChIKey of 3-[[5-[(3S)-3-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]-2-[[4-(trifluoromethyl)phenyl]methylamino]benzimidazol-1-yl]methyl]piperidine-1-carboxylate?
The InChIKey is PAKAKMXEGACGMY-ZMFCMNQTSA-M. The full InChI is InChI=1S/C30H35F3N6O5S/c1-2-45(43,44)35-16-21-11-13-37(17-21)27(40)23-7-10-26-25(14-23)36-28(34-15-20-5-8-24(9-6-20)30(31,32)33)39(26)19-22-4-3-12-38(18-22)29(41)42/h2,5-10,14,21-22,35H,1,3-4,11-13,15-19H2,(H,34,36)(H,41,42)/p-1/t21-,22?/m1/s1.
What are the key properties of 3-[[5-[(3S)-3-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]-2-[[4-(trifluoromethyl)phenyl]methylamino]benzimidazol-1-yl]methyl]piperidine-1-carboxylate?
3-[[5-[(3S)-3-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]-2-[[4-(trifluoromethyl)phenyl]methylamino]benzimidazol-1-yl]methyl]piperidine-1-carboxylate has a molecular weight of 647.70 g/mol, XLogP of 3.25, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[(3S)-3-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]-2-[[4-(trifluoromethyl)phenyl]methylamino]benzimidazol-1-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 151420301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).