N-[3,5-bis(trifluoromethyl)phenyl]-4-(4-chloro-1,2,5-thiadiazol-3-yl)piperazine-1-carboxamide

C15H12ClF6N5OS — CID 59013796

IUPACN-[3,5-bis(trifluoromethyl)phenyl]-4-(4-chloro-1,2,5-thiadiazol-3-yl)piperazine-1-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(c2nsnc2Cl)CC1
InChIInChI=1S/C15H12ClF6N5OS/c16-11-12(25-29-24-11)26-1-3-27(4-2-26)13(28)23-10-6-8(14(17,18)19)5-9(7-10)15(20,21)22/h5-7H,1-4H2,(H,23,28)
InChIKeyKKAHAVVJSSVBSR-UHFFFAOYSA-N
MW459.80 g/mol
LogP4.58
Rot. Bonds2

About N-[3,5-bis(trifluoromethyl)phenyl]-4-(4-chloro-1,2,5-thiadiazol-3-yl)piperazine-1-carboxamide

N-[3,5-bis(trifluoromethyl)phenyl]-4-(4-chloro-1,2,5-thiadiazol-3-yl)piperazine-1-carboxamide (PubChem CID 59013796) has the molecular formula C15H12ClF6N5OS and a molecular weight of 459.80 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]-4-(4-chloro-1,2,5-thiadiazol-3-yl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[3,5-bis(trifluoromethyl)phenyl]-4-(4-chloro-1,2,5-thiadiazol-3-yl)piperazine-1-carboxamide
PubChem CID59013796
Molecular FormulaC15H12ClF6N5OS
Molecular Weight459.80 g/mol
Exact Mass459.04
IUPAC NameN-[3,5-bis(trifluoromethyl)phenyl]-4-(4-chloro-1,2,5-thiadiazol-3-yl)piperazine-1-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(c2nsnc2Cl)CC1
InChIInChI=1S/C15H12ClF6N5OS/c16-11-12(25-29-24-11)26-1-3-27(4-2-26)13(28)23-10-6-8(14(17,18)19)5-9(7-10)15(20,21)22/h5-7H,1-4H2,(H,23,28)
InChIKeyKKAHAVVJSSVBSR-UHFFFAOYSA-N
XLogP4.58
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.80
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-4-(4-chloro-1,2,5-thiadiazol-3-yl)piperazine-1-carboxamide?
The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-4-(4-chloro-1,2,5-thiadiazol-3-yl)piperazine-1-carboxamide (CID 59013796) is N-[3,5-bis(trifluoromethyl)phenyl]-4-(4-chloro-1,2,5-thiadiazol-3-yl)piperazine-1-carboxamide.
What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]-4-(4-chloro-1,2,5-thiadiazol-3-yl)piperazine-1-carboxamide?
The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-4-(4-chloro-1,2,5-thiadiazol-3-yl)piperazine-1-carboxamide is O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(c2nsnc2Cl)CC1.
What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]-4-(4-chloro-1,2,5-thiadiazol-3-yl)piperazine-1-carboxamide?
The InChIKey is KKAHAVVJSSVBSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF6N5OS/c16-11-12(25-29-24-11)26-1-3-27(4-2-26)13(28)23-10-6-8(14(17,18)19)5-9(7-10)15(20,21)22/h5-7H,1-4H2,(H,23,28).
What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]-4-(4-chloro-1,2,5-thiadiazol-3-yl)piperazine-1-carboxamide?
N-[3,5-bis(trifluoromethyl)phenyl]-4-(4-chloro-1,2,5-thiadiazol-3-yl)piperazine-1-carboxamide has a molecular weight of 459.80 g/mol, XLogP of 4.58, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(trifluoromethyl)phenyl]-4-(4-chloro-1,2,5-thiadiazol-3-yl)piperazine-1-carboxamide is sourced from PubChem (CID 59013796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).