(2S)-2-[4-[(3S)-3-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]phenyl]-3-[(3R)-piperidin-3-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide

C30H37F3N4O4S — CID 146210912

IUPAC(2S)-2-[4-[(3S)-3-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]phenyl]-3-[(3R)-piperidin-3-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
SMILESC=CS(=O)(=O)NC[C@H]1CCN(C(=O)c2ccc(C(C[C@H]3CCCNC3)C(=O)NCc3ccc(C(F)(F)F)cc3)cc2)C1
InChIInChI=1S/C30H37F3N4O4S/c1-2-42(40,41)36-19-23-13-15-37(20-23)29(39)25-9-7-24(8-10-25)27(16-22-4-3-14-34-17-22)28(38)35-18-21-5-11-26(12-6-21)30(31,32)33/h2,5-12,22-23,27,34,36H,1,3-4,13-20H2,(H,35,38)/t22-,23-,27?/m1/s1
InChIKeyURAHCPGMUYPFQJ-WVJBAYLNSA-N
MW606.71 g/mol
LogP4.02
Rot. Bonds11

About (2S)-2-[4-[(3S)-3-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]phenyl]-3-[(3R)-piperidin-3-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide

(2S)-2-[4-[(3S)-3-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]phenyl]-3-[(3R)-piperidin-3-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide (PubChem CID 146210912) has the molecular formula C30H37F3N4O4S and a molecular weight of 606.71 g/mol. Its IUPAC name is (2S)-2-[4-[(3S)-3-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]phenyl]-3-[(3R)-piperidin-3-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[4-[(3S)-3-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]phenyl]-3-[(3R)-piperidin-3-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
PubChem CID146210912
Molecular FormulaC30H37F3N4O4S
Molecular Weight606.71 g/mol
Exact Mass606.25
IUPAC Name(2S)-2-[4-[(3S)-3-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]phenyl]-3-[(3R)-piperidin-3-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
SMILESC=CS(=O)(=O)NC[C@H]1CCN(C(=O)c2ccc(C(C[C@H]3CCCNC3)C(=O)NCc3ccc(C(F)(F)F)cc3)cc2)C1
InChIInChI=1S/C30H37F3N4O4S/c1-2-42(40,41)36-19-23-13-15-37(20-23)29(39)25-9-7-24(8-10-25)27(16-22-4-3-14-34-17-22)28(38)35-18-21-5-11-26(12-6-21)30(31,32)33/h2,5-12,22-23,27,34,36H,1,3-4,13-20H2,(H,35,38)/t22-,23-,27?/m1/s1
InChIKeyURAHCPGMUYPFQJ-WVJBAYLNSA-N
XLogP4.02
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.71
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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-[3-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]phenyl]-3-(3-fluoropiperidin-3-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 146210769
N-[[(3S)-1-[4-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]methyl]ethenesulfonamide
CID 146210694
6-[(3S)-3-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]-2-piperidin-3-yl-N-[[4-(trifluoromethyl)phenyl]methyl]naphthalene-1-carboxamide
CID 146210660
2-[4-[(2S)-2-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]phenyl]-3-phenyl-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 146210697
2-[5-[(3S)-3-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]-2-pyridinyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 146211217
2-[4-[3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-3-piperidin-3-ylpropanamide
CID 146210757
N-[[1-[3-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]methyl]ethenesulfonamide
CID 146210343
3-[[5-[(3S)-3-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]-2-[[4-(trifluoromethyl)phenyl]methylamino]benzimidazol-1-yl]methyl]piperidine-1-carboxylate
CID 151420301
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-[[1-(3,4-difluorobenzoyl)pyrrolidin-3-yl]methyl]ethenesulfonamide
CID 146210390

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[(3S)-3-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]phenyl]-3-[(3R)-piperidin-3-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide?
The IUPAC name of (2S)-2-[4-[(3S)-3-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]phenyl]-3-[(3R)-piperidin-3-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide (CID 146210912) is (2S)-2-[4-[(3S)-3-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]phenyl]-3-[(3R)-piperidin-3-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide.
What is the SMILES notation for (2S)-2-[4-[(3S)-3-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]phenyl]-3-[(3R)-piperidin-3-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide?
The canonical SMILES for (2S)-2-[4-[(3S)-3-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]phenyl]-3-[(3R)-piperidin-3-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide is C=CS(=O)(=O)NC[C@H]1CCN(C(=O)c2ccc(C(C[C@H]3CCCNC3)C(=O)NCc3ccc(C(F)(F)F)cc3)cc2)C1.
What is the InChIKey of (2S)-2-[4-[(3S)-3-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]phenyl]-3-[(3R)-piperidin-3-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide?
The InChIKey is URAHCPGMUYPFQJ-WVJBAYLNSA-N. The full InChI is InChI=1S/C30H37F3N4O4S/c1-2-42(40,41)36-19-23-13-15-37(20-23)29(39)25-9-7-24(8-10-25)27(16-22-4-3-14-34-17-22)28(38)35-18-21-5-11-26(12-6-21)30(31,32)33/h2,5-12,22-23,27,34,36H,1,3-4,13-20H2,(H,35,38)/t22-,23-,27?/m1/s1.
What are the key properties of (2S)-2-[4-[(3S)-3-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]phenyl]-3-[(3R)-piperidin-3-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide?
(2S)-2-[4-[(3S)-3-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]phenyl]-3-[(3R)-piperidin-3-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide has a molecular weight of 606.71 g/mol, XLogP of 4.02, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[(3S)-3-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]phenyl]-3-[(3R)-piperidin-3-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide is sourced from PubChem (CID 146210912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).