2,6-dichloro-4-methyl-N-[(3R)-3-[4-[thiophen-3-ylmethyl-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamoyl]amino]piperidin-1-yl]butyl]pyridine-3-carboxamide

C29H37Cl2F3N6O3S — CID 15942494

IUPAC2,6-dichloro-4-methyl-N-[(3R)-3-[4-[thiophen-3-ylmethyl-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamoyl]amino]piperidin-1-yl]butyl]pyridine-3-carboxamide
SMILESCc1cc(Cl)nc(Cl)c1C(=O)NCC[C@@H](C)N1CCC(N(Cc2ccsc2)C(=O)NC2CCN(C(=O)C(F)(F)F)CC2)CC1
InChIInChI=1S/C29H37Cl2F3N6O3S/c1-18-15-23(30)37-25(31)24(18)26(41)35-9-3-19(2)38-12-6-22(7-13-38)40(16-20-8-14-44-17-20)28(43)36-21-4-10-39(11-5-21)27(42)29(32,33)34/h8,14-15,17,19,21-22H,3-7,9-13,16H2,1-2H3,(H,35,41)(H,36,43)/t19-/m1/s1
InChIKeyKMXGDQBUOGTFRU-LJQANCHMSA-N
MW677.62 g/mol
LogP5.50
Rot. Bonds9

About 2,6-dichloro-4-methyl-N-[(3R)-3-[4-[thiophen-3-ylmethyl-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamoyl]amino]piperidin-1-yl]butyl]pyridine-3-carboxamide

2,6-dichloro-4-methyl-N-[(3R)-3-[4-[thiophen-3-ylmethyl-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamoyl]amino]piperidin-1-yl]butyl]pyridine-3-carboxamide (PubChem CID 15942494) has the molecular formula C29H37Cl2F3N6O3S and a molecular weight of 677.62 g/mol. Its IUPAC name is 2,6-dichloro-4-methyl-N-[(3R)-3-[4-[thiophen-3-ylmethyl-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamoyl]amino]piperidin-1-yl]butyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2,6-dichloro-4-methyl-N-[(3R)-3-[4-[thiophen-3-ylmethyl-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamoyl]amino]piperidin-1-yl]butyl]pyridine-3-carboxamide
PubChem CID15942494
Molecular FormulaC29H37Cl2F3N6O3S
Molecular Weight677.62 g/mol
Exact Mass676.20
IUPAC Name2,6-dichloro-4-methyl-N-[(3R)-3-[4-[thiophen-3-ylmethyl-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamoyl]amino]piperidin-1-yl]butyl]pyridine-3-carboxamide
SMILESCc1cc(Cl)nc(Cl)c1C(=O)NCC[C@@H](C)N1CCC(N(Cc2ccsc2)C(=O)NC2CCN(C(=O)C(F)(F)F)CC2)CC1
InChIInChI=1S/C29H37Cl2F3N6O3S/c1-18-15-23(30)37-25(31)24(18)26(41)35-9-3-19(2)38-12-6-22(7-13-38)40(16-20-8-14-44-17-20)28(43)36-21-4-10-39(11-5-21)27(42)29(32,33)34/h8,14-15,17,19,21-22H,3-7,9-13,16H2,1-2H3,(H,35,41)(H,36,43)/t19-/m1/s1
InChIKeyKMXGDQBUOGTFRU-LJQANCHMSA-N
XLogP5.50
TPSA97.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.62
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-4-methyl-N-[(3R)-3-[4-[thiophen-3-ylmethyl-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamoyl]amino]piperidin-1-yl]butyl]pyridine-3-carboxamide?
The IUPAC name of 2,6-dichloro-4-methyl-N-[(3R)-3-[4-[thiophen-3-ylmethyl-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamoyl]amino]piperidin-1-yl]butyl]pyridine-3-carboxamide (CID 15942494) is 2,6-dichloro-4-methyl-N-[(3R)-3-[4-[thiophen-3-ylmethyl-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamoyl]amino]piperidin-1-yl]butyl]pyridine-3-carboxamide.
What is the SMILES notation for 2,6-dichloro-4-methyl-N-[(3R)-3-[4-[thiophen-3-ylmethyl-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamoyl]amino]piperidin-1-yl]butyl]pyridine-3-carboxamide?
The canonical SMILES for 2,6-dichloro-4-methyl-N-[(3R)-3-[4-[thiophen-3-ylmethyl-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamoyl]amino]piperidin-1-yl]butyl]pyridine-3-carboxamide is Cc1cc(Cl)nc(Cl)c1C(=O)NCC[C@@H](C)N1CCC(N(Cc2ccsc2)C(=O)NC2CCN(C(=O)C(F)(F)F)CC2)CC1.
What is the InChIKey of 2,6-dichloro-4-methyl-N-[(3R)-3-[4-[thiophen-3-ylmethyl-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamoyl]amino]piperidin-1-yl]butyl]pyridine-3-carboxamide?
The InChIKey is KMXGDQBUOGTFRU-LJQANCHMSA-N. The full InChI is InChI=1S/C29H37Cl2F3N6O3S/c1-18-15-23(30)37-25(31)24(18)26(41)35-9-3-19(2)38-12-6-22(7-13-38)40(16-20-8-14-44-17-20)28(43)36-21-4-10-39(11-5-21)27(42)29(32,33)34/h8,14-15,17,19,21-22H,3-7,9-13,16H2,1-2H3,(H,35,41)(H,36,43)/t19-/m1/s1.
What are the key properties of 2,6-dichloro-4-methyl-N-[(3R)-3-[4-[thiophen-3-ylmethyl-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamoyl]amino]piperidin-1-yl]butyl]pyridine-3-carboxamide?
2,6-dichloro-4-methyl-N-[(3R)-3-[4-[thiophen-3-ylmethyl-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamoyl]amino]piperidin-1-yl]butyl]pyridine-3-carboxamide has a molecular weight of 677.62 g/mol, XLogP of 5.50, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-4-methyl-N-[(3R)-3-[4-[thiophen-3-ylmethyl-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamoyl]amino]piperidin-1-yl]butyl]pyridine-3-carboxamide is sourced from PubChem (CID 15942494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).