(2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide

C30H37BrF4N4O5S — CID 59765378

IUPAC(2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCS(=O)(=O)N[C@H](CCC1CCNCC1)C(=O)N1C[C@H](OCc2ccc(Br)cc2F)C[C@H]1C(=O)NCc1ccccc1C(F)(F)F
InChIInChI=1S/C30H37BrF4N4O5S/c1-45(42,43)38-26(9-6-19-10-12-36-13-11-19)29(41)39-17-23(44-18-21-7-8-22(31)14-25(21)32)15-27(39)28(40)37-16-20-4-2-3-5-24(20)30(33,34)35/h2-5,7-8,14,19,23,26-27,36,38H,6,9-13,15-18H2,1H3,(H,37,40)/t23-,26-,27+/m1/s1
InChIKeySIGKVCGECIVDCT-MVNQZMKCSA-N
MW721.61 g/mol
LogP4.11
Rot. Bonds12

About (2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 59765378) has the molecular formula C30H37BrF4N4O5S and a molecular weight of 721.61 g/mol. Its IUPAC name is (2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID59765378
Molecular FormulaC30H37BrF4N4O5S
Molecular Weight721.61 g/mol
Exact Mass720.16
IUPAC Name(2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCS(=O)(=O)N[C@H](CCC1CCNCC1)C(=O)N1C[C@H](OCc2ccc(Br)cc2F)C[C@H]1C(=O)NCc1ccccc1C(F)(F)F
InChIInChI=1S/C30H37BrF4N4O5S/c1-45(42,43)38-26(9-6-19-10-12-36-13-11-19)29(41)39-17-23(44-18-21-7-8-22(31)14-25(21)32)15-27(39)28(40)37-16-20-4-2-3-5-24(20)30(33,34)35/h2-5,7-8,14,19,23,26-27,36,38H,6,9-13,15-18H2,1H3,(H,37,40)/t23-,26-,27+/m1/s1
InChIKeySIGKVCGECIVDCT-MVNQZMKCSA-N
XLogP4.11
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500721.61
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 59765378) is (2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide is CS(=O)(=O)N[C@H](CCC1CCNCC1)C(=O)N1C[C@H](OCc2ccc(Br)cc2F)C[C@H]1C(=O)NCc1ccccc1C(F)(F)F.
What is the InChIKey of (2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is SIGKVCGECIVDCT-MVNQZMKCSA-N. The full InChI is InChI=1S/C30H37BrF4N4O5S/c1-45(42,43)38-26(9-6-19-10-12-36-13-11-19)29(41)39-17-23(44-18-21-7-8-22(31)14-25(21)32)15-27(39)28(40)37-16-20-4-2-3-5-24(20)30(33,34)35/h2-5,7-8,14,19,23,26-27,36,38H,6,9-13,15-18H2,1H3,(H,37,40)/t23-,26-,27+/m1/s1.
What are the key properties of (2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 721.61 g/mol, XLogP of 4.11, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 59765378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).