N-[3,5-dichloro-4-[1-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)cyclopropyl]phenyl]-2-[(5-ethylsulfonyl-2-pyridinyl)-(2,2,2-trifluoroethyl)amino]acetamide

C25H24Cl2F3N5O4S — CID 134176462

IUPACN-[3,5-dichloro-4-[1-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)cyclopropyl]phenyl]-2-[(5-ethylsulfonyl-2-pyridinyl)-(2,2,2-trifluoroethyl)amino]acetamide
SMILESCCS(=O)(=O)c1ccc(N(CC(=O)Nc2cc(Cl)c(C3(c4noc(C5CC5)n4)CC3)c(Cl)c2)CC(F)(F)F)nc1
InChIInChI=1S/C25H24Cl2F3N5O4S/c1-2-40(37,38)16-5-6-19(31-11-16)35(13-25(28,29)30)12-20(36)32-15-9-17(26)21(18(27)10-15)24(7-8-24)23-33-22(39-34-23)14-3-4-14/h5-6,9-11,14H,2-4,7-8,12-13H2,1H3,(H,32,36)
InChIKeyMQPIDNCTNOZAHP-UHFFFAOYSA-N
MW618.47 g/mol
LogP5.53
Rot. Bonds10

About N-[3,5-dichloro-4-[1-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)cyclopropyl]phenyl]-2-[(5-ethylsulfonyl-2-pyridinyl)-(2,2,2-trifluoroethyl)amino]acetamide

N-[3,5-dichloro-4-[1-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)cyclopropyl]phenyl]-2-[(5-ethylsulfonyl-2-pyridinyl)-(2,2,2-trifluoroethyl)amino]acetamide (PubChem CID 134176462) has the molecular formula C25H24Cl2F3N5O4S and a molecular weight of 618.47 g/mol. Its IUPAC name is N-[3,5-dichloro-4-[1-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)cyclopropyl]phenyl]-2-[(5-ethylsulfonyl-2-pyridinyl)-(2,2,2-trifluoroethyl)amino]acetamide.

Molecular Properties

Compound NameN-[3,5-dichloro-4-[1-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)cyclopropyl]phenyl]-2-[(5-ethylsulfonyl-2-pyridinyl)-(2,2,2-trifluoroethyl)amino]acetamide
PubChem CID134176462
Molecular FormulaC25H24Cl2F3N5O4S
Molecular Weight618.47 g/mol
Exact Mass617.09
IUPAC NameN-[3,5-dichloro-4-[1-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)cyclopropyl]phenyl]-2-[(5-ethylsulfonyl-2-pyridinyl)-(2,2,2-trifluoroethyl)amino]acetamide
SMILESCCS(=O)(=O)c1ccc(N(CC(=O)Nc2cc(Cl)c(C3(c4noc(C5CC5)n4)CC3)c(Cl)c2)CC(F)(F)F)nc1
InChIInChI=1S/C25H24Cl2F3N5O4S/c1-2-40(37,38)16-5-6-19(31-11-16)35(13-25(28,29)30)12-20(36)32-15-9-17(26)21(18(27)10-15)24(7-8-24)23-33-22(39-34-23)14-3-4-14/h5-6,9-11,14H,2-4,7-8,12-13H2,1H3,(H,32,36)
InChIKeyMQPIDNCTNOZAHP-UHFFFAOYSA-N
XLogP5.53
TPSA118.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.47
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3,5-dichloro-4-[1-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)cyclopropyl]phenyl]-2-[(5-ethylsulfonyl-2-pyridinyl)-(2,2,2-trifluoroethyl)amino]acetamide?
The IUPAC name of N-[3,5-dichloro-4-[1-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)cyclopropyl]phenyl]-2-[(5-ethylsulfonyl-2-pyridinyl)-(2,2,2-trifluoroethyl)amino]acetamide (CID 134176462) is N-[3,5-dichloro-4-[1-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)cyclopropyl]phenyl]-2-[(5-ethylsulfonyl-2-pyridinyl)-(2,2,2-trifluoroethyl)amino]acetamide.
What is the SMILES notation for N-[3,5-dichloro-4-[1-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)cyclopropyl]phenyl]-2-[(5-ethylsulfonyl-2-pyridinyl)-(2,2,2-trifluoroethyl)amino]acetamide?
The canonical SMILES for N-[3,5-dichloro-4-[1-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)cyclopropyl]phenyl]-2-[(5-ethylsulfonyl-2-pyridinyl)-(2,2,2-trifluoroethyl)amino]acetamide is CCS(=O)(=O)c1ccc(N(CC(=O)Nc2cc(Cl)c(C3(c4noc(C5CC5)n4)CC3)c(Cl)c2)CC(F)(F)F)nc1.
What is the InChIKey of N-[3,5-dichloro-4-[1-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)cyclopropyl]phenyl]-2-[(5-ethylsulfonyl-2-pyridinyl)-(2,2,2-trifluoroethyl)amino]acetamide?
The InChIKey is MQPIDNCTNOZAHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl2F3N5O4S/c1-2-40(37,38)16-5-6-19(31-11-16)35(13-25(28,29)30)12-20(36)32-15-9-17(26)21(18(27)10-15)24(7-8-24)23-33-22(39-34-23)14-3-4-14/h5-6,9-11,14H,2-4,7-8,12-13H2,1H3,(H,32,36).
What are the key properties of N-[3,5-dichloro-4-[1-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)cyclopropyl]phenyl]-2-[(5-ethylsulfonyl-2-pyridinyl)-(2,2,2-trifluoroethyl)amino]acetamide?
N-[3,5-dichloro-4-[1-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)cyclopropyl]phenyl]-2-[(5-ethylsulfonyl-2-pyridinyl)-(2,2,2-trifluoroethyl)amino]acetamide has a molecular weight of 618.47 g/mol, XLogP of 5.53, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-dichloro-4-[1-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)cyclopropyl]phenyl]-2-[(5-ethylsulfonyl-2-pyridinyl)-(2,2,2-trifluoroethyl)amino]acetamide is sourced from PubChem (CID 134176462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).