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

C14H12ClF4N5OS — CID 166225098

IUPACN-(4-chloro-3-fluorophenyl)-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carboxamide
SMILESO=C(Nc1ccc(Cl)c(F)c1)N1CCN(c2nnc(C(F)(F)F)s2)CC1
InChIInChI=1S/C14H12ClF4N5OS/c15-9-2-1-8(7-10(9)16)20-12(25)23-3-5-24(6-4-23)13-22-21-11(26-13)14(17,18)19/h1-2,7H,3-6H2,(H,20,25)
InChIKeyBPLFWKBBIIFBPQ-UHFFFAOYSA-N
MW409.80 g/mol
LogP3.70
Rot. Bonds2

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

N-(4-chloro-3-fluorophenyl)-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carboxamide (PubChem CID 166225098) has the molecular formula C14H12ClF4N5OS and a molecular weight of 409.80 g/mol. Its IUPAC name is N-(4-chloro-3-fluorophenyl)-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-3-fluorophenyl)-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carboxamide
PubChem CID166225098
Molecular FormulaC14H12ClF4N5OS
Molecular Weight409.80 g/mol
Exact Mass409.04
IUPAC NameN-(4-chloro-3-fluorophenyl)-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carboxamide
SMILESO=C(Nc1ccc(Cl)c(F)c1)N1CCN(c2nnc(C(F)(F)F)s2)CC1
InChIInChI=1S/C14H12ClF4N5OS/c15-9-2-1-8(7-10(9)16)20-12(25)23-3-5-24(6-4-23)13-22-21-11(26-13)14(17,18)19/h1-2,7H,3-6H2,(H,20,25)
InChIKeyBPLFWKBBIIFBPQ-UHFFFAOYSA-N
XLogP3.70
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.80
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-bromo-5-chlorophenyl)-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carboxamide
CID 166349031
N-[(4-chlorophenyl)methyl]-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carboxamide
CID 166224856
2-[4-[(4-chloro-3-fluorophenyl)carbamoyl]piperazin-1-yl]acetic acid
CID 61468063
N-(4-chloro-3-fluorophenyl)morpholine-4-carboxamide
CID 47223545
1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanone
CID 126758394
(2,3-dichlorophenyl)-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone
CID 166222970
1-[(4-chloro-3-fluorophenyl)carbamoyl]-4-methylpiperidine-4-carboxylic acid
CID 63124130
N-(4-chloro-3-fluorophenyl)-4-methylpiperidine-1-carboxamide
CID 113223585
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazine-1-carboxamide
CID 122334296
N-(1-ethyltriazol-4-yl)-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carboxamide
CID 72891903
4-(3-chloro-4-fluorophenyl)-N-(3,4-difluorophenyl)piperazine-1-carboxamide
CID 113113338
1-[(4-chloro-3-fluorophenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102090

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-fluorophenyl)-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carboxamide?
The IUPAC name of N-(4-chloro-3-fluorophenyl)-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carboxamide (CID 166225098) is N-(4-chloro-3-fluorophenyl)-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carboxamide.
What is the SMILES notation for N-(4-chloro-3-fluorophenyl)-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carboxamide?
The canonical SMILES for N-(4-chloro-3-fluorophenyl)-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carboxamide is O=C(Nc1ccc(Cl)c(F)c1)N1CCN(c2nnc(C(F)(F)F)s2)CC1.
What is the InChIKey of N-(4-chloro-3-fluorophenyl)-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carboxamide?
The InChIKey is BPLFWKBBIIFBPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClF4N5OS/c15-9-2-1-8(7-10(9)16)20-12(25)23-3-5-24(6-4-23)13-22-21-11(26-13)14(17,18)19/h1-2,7H,3-6H2,(H,20,25).
What are the key properties of N-(4-chloro-3-fluorophenyl)-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carboxamide?
N-(4-chloro-3-fluorophenyl)-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carboxamide has a molecular weight of 409.80 g/mol, XLogP of 3.70, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-fluorophenyl)-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carboxamide is sourced from PubChem (CID 166225098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).