(2S)-N-[(1-methanehydrazonoylpiperidin-4-yl)methyl]-1-[(2R)-3-phenyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoyl]pyrrolidine-2-carboxamide

C28H35F3N6O4S — CID 67766264

IUPAC(2S)-N-[(1-methanehydrazonoylpiperidin-4-yl)methyl]-1-[(2R)-3-phenyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoyl]pyrrolidine-2-carboxamide
SMILESNN=CN1CCC(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C28H35F3N6O4S/c29-28(30,31)22-8-4-9-23(17-22)42(40,41)35-24(16-20-6-2-1-3-7-20)27(39)37-13-5-10-25(37)26(38)33-18-21-11-14-36(15-12-21)19-34-32/h1-4,6-9,17,19,21,24-25,35H,5,10-16,18,32H2,(H,33,38)/t24-,25+/m1/s1
InChIKeyKTIXBUYOKCXXMQ-RPBOFIJWSA-N
MW608.69 g/mol
LogP2.32
Rot. Bonds10

About (2S)-N-[(1-methanehydrazonoylpiperidin-4-yl)methyl]-1-[(2R)-3-phenyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoyl]pyrrolidine-2-carboxamide

(2S)-N-[(1-methanehydrazonoylpiperidin-4-yl)methyl]-1-[(2R)-3-phenyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoyl]pyrrolidine-2-carboxamide (PubChem CID 67766264) has the molecular formula C28H35F3N6O4S and a molecular weight of 608.69 g/mol. Its IUPAC name is (2S)-N-[(1-methanehydrazonoylpiperidin-4-yl)methyl]-1-[(2R)-3-phenyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1-methanehydrazonoylpiperidin-4-yl)methyl]-1-[(2R)-3-phenyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoyl]pyrrolidine-2-carboxamide
PubChem CID67766264
Molecular FormulaC28H35F3N6O4S
Molecular Weight608.69 g/mol
Exact Mass608.24
IUPAC Name(2S)-N-[(1-methanehydrazonoylpiperidin-4-yl)methyl]-1-[(2R)-3-phenyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoyl]pyrrolidine-2-carboxamide
SMILESNN=CN1CCC(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C28H35F3N6O4S/c29-28(30,31)22-8-4-9-23(17-22)42(40,41)35-24(16-20-6-2-1-3-7-20)27(39)37-13-5-10-25(37)26(38)33-18-21-11-14-36(15-12-21)19-34-32/h1-4,6-9,17,19,21,24-25,35H,5,10-16,18,32H2,(H,33,38)/t24-,25+/m1/s1
InChIKeyKTIXBUYOKCXXMQ-RPBOFIJWSA-N
XLogP2.32
TPSA137.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.69
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1-methanehydrazonoylpiperidin-4-yl)methyl]-1-[(2R)-3-phenyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(1-methanehydrazonoylpiperidin-4-yl)methyl]-1-[(2R)-3-phenyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoyl]pyrrolidine-2-carboxamide (CID 67766264) is (2S)-N-[(1-methanehydrazonoylpiperidin-4-yl)methyl]-1-[(2R)-3-phenyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(1-methanehydrazonoylpiperidin-4-yl)methyl]-1-[(2R)-3-phenyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(1-methanehydrazonoylpiperidin-4-yl)methyl]-1-[(2R)-3-phenyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoyl]pyrrolidine-2-carboxamide is NN=CN1CCC(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of (2S)-N-[(1-methanehydrazonoylpiperidin-4-yl)methyl]-1-[(2R)-3-phenyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoyl]pyrrolidine-2-carboxamide?
The InChIKey is KTIXBUYOKCXXMQ-RPBOFIJWSA-N. The full InChI is InChI=1S/C28H35F3N6O4S/c29-28(30,31)22-8-4-9-23(17-22)42(40,41)35-24(16-20-6-2-1-3-7-20)27(39)37-13-5-10-25(37)26(38)33-18-21-11-14-36(15-12-21)19-34-32/h1-4,6-9,17,19,21,24-25,35H,5,10-16,18,32H2,(H,33,38)/t24-,25+/m1/s1.
What are the key properties of (2S)-N-[(1-methanehydrazonoylpiperidin-4-yl)methyl]-1-[(2R)-3-phenyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoyl]pyrrolidine-2-carboxamide?
(2S)-N-[(1-methanehydrazonoylpiperidin-4-yl)methyl]-1-[(2R)-3-phenyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoyl]pyrrolidine-2-carboxamide has a molecular weight of 608.69 g/mol, XLogP of 2.32, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1-methanehydrazonoylpiperidin-4-yl)methyl]-1-[(2R)-3-phenyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 67766264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).