ethane;5-methyl-N-[[4-(5-methyl-1,3,4-thiadiazol-2-yl)cyclohexyl]methyl]-2-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide

C25H31F3N4O2S — CID 142280282

IUPACethane;5-methyl-N-[[4-(5-methyl-1,3,4-thiadiazol-2-yl)cyclohexyl]methyl]-2-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide
SMILESCC.Cc1cc(C(=O)NCC2CCC(c3nnc(C)s3)CC2)c(-c2ccc(OC(F)(F)F)cc2)[nH]1
InChIInChI=1S/C23H25F3N4O2S.C2H6/c1-13-11-19(20(28-13)16-7-9-18(10-8-16)32-23(24,25)26)21(31)27-12-15-3-5-17(6-4-15)22-30-29-14(2)33-22;1-2/h7-11,15,17,28H,3-6,12H2,1-2H3,(H,27,31);1-2H3
InChIKeyRSPIAKSBVVXWCI-UHFFFAOYSA-N
MW508.61 g/mol
LogP6.78
Rot. Bonds6

About ethane;5-methyl-N-[[4-(5-methyl-1,3,4-thiadiazol-2-yl)cyclohexyl]methyl]-2-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide

ethane;5-methyl-N-[[4-(5-methyl-1,3,4-thiadiazol-2-yl)cyclohexyl]methyl]-2-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide (PubChem CID 142280282) has the molecular formula C25H31F3N4O2S and a molecular weight of 508.61 g/mol. Its IUPAC name is ethane;5-methyl-N-[[4-(5-methyl-1,3,4-thiadiazol-2-yl)cyclohexyl]methyl]-2-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Nameethane;5-methyl-N-[[4-(5-methyl-1,3,4-thiadiazol-2-yl)cyclohexyl]methyl]-2-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide
PubChem CID142280282
Molecular FormulaC25H31F3N4O2S
Molecular Weight508.61 g/mol
Exact Mass508.21
IUPAC Nameethane;5-methyl-N-[[4-(5-methyl-1,3,4-thiadiazol-2-yl)cyclohexyl]methyl]-2-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide
SMILESCC.Cc1cc(C(=O)NCC2CCC(c3nnc(C)s3)CC2)c(-c2ccc(OC(F)(F)F)cc2)[nH]1
InChIInChI=1S/C23H25F3N4O2S.C2H6/c1-13-11-19(20(28-13)16-7-9-18(10-8-16)32-23(24,25)26)21(31)27-12-15-3-5-17(6-4-15)22-30-29-14(2)33-22;1-2/h7-11,15,17,28H,3-6,12H2,1-2H3,(H,27,31);1-2H3
InChIKeyRSPIAKSBVVXWCI-UHFFFAOYSA-N
XLogP6.78
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.61
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethane;5-methyl-N-[[4-(5-methyl-1,3,4-thiadiazol-2-yl)cyclohexyl]methyl]-2-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide?
The IUPAC name of ethane;5-methyl-N-[[4-(5-methyl-1,3,4-thiadiazol-2-yl)cyclohexyl]methyl]-2-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide (CID 142280282) is ethane;5-methyl-N-[[4-(5-methyl-1,3,4-thiadiazol-2-yl)cyclohexyl]methyl]-2-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide.
What is the SMILES notation for ethane;5-methyl-N-[[4-(5-methyl-1,3,4-thiadiazol-2-yl)cyclohexyl]methyl]-2-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide?
The canonical SMILES for ethane;5-methyl-N-[[4-(5-methyl-1,3,4-thiadiazol-2-yl)cyclohexyl]methyl]-2-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide is CC.Cc1cc(C(=O)NCC2CCC(c3nnc(C)s3)CC2)c(-c2ccc(OC(F)(F)F)cc2)[nH]1.
What is the InChIKey of ethane;5-methyl-N-[[4-(5-methyl-1,3,4-thiadiazol-2-yl)cyclohexyl]methyl]-2-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide?
The InChIKey is RSPIAKSBVVXWCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N4O2S.C2H6/c1-13-11-19(20(28-13)16-7-9-18(10-8-16)32-23(24,25)26)21(31)27-12-15-3-5-17(6-4-15)22-30-29-14(2)33-22;1-2/h7-11,15,17,28H,3-6,12H2,1-2H3,(H,27,31);1-2H3.
What are the key properties of ethane;5-methyl-N-[[4-(5-methyl-1,3,4-thiadiazol-2-yl)cyclohexyl]methyl]-2-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide?
ethane;5-methyl-N-[[4-(5-methyl-1,3,4-thiadiazol-2-yl)cyclohexyl]methyl]-2-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide has a molecular weight of 508.61 g/mol, XLogP of 6.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-methyl-N-[[4-(5-methyl-1,3,4-thiadiazol-2-yl)cyclohexyl]methyl]-2-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 142280282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).