4,5-bis(4-chlorophenyl)-N-[[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methyl]-1,3-thiazol-2-amine

C29H25Cl2F4N3S — CID 155547375

IUPAC4,5-bis(4-chlorophenyl)-N-[[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methyl]-1,3-thiazol-2-amine
SMILESFc1ccc(CN2CCC(CNc3nc(-c4ccc(Cl)cc4)c(-c4ccc(Cl)cc4)s3)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C29H25Cl2F4N3S/c30-22-6-1-19(2-7-22)26-27(20-3-8-23(31)9-4-20)39-28(37-26)36-16-18-11-13-38(14-12-18)17-21-5-10-24(32)15-25(21)29(33,34)35/h1-10,15,18H,11-14,16-17H2,(H,36,37)
InChIKeyZMMDRCZWLLXKFJ-UHFFFAOYSA-N
MW594.51 g/mol
LogP9.27
Rot. Bonds7

About 4,5-bis(4-chlorophenyl)-N-[[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methyl]-1,3-thiazol-2-amine

4,5-bis(4-chlorophenyl)-N-[[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methyl]-1,3-thiazol-2-amine (PubChem CID 155547375) has the molecular formula C29H25Cl2F4N3S and a molecular weight of 594.51 g/mol. Its IUPAC name is 4,5-bis(4-chlorophenyl)-N-[[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4,5-bis(4-chlorophenyl)-N-[[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methyl]-1,3-thiazol-2-amine
PubChem CID155547375
Molecular FormulaC29H25Cl2F4N3S
Molecular Weight594.51 g/mol
Exact Mass593.11
IUPAC Name4,5-bis(4-chlorophenyl)-N-[[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methyl]-1,3-thiazol-2-amine
SMILESFc1ccc(CN2CCC(CNc3nc(-c4ccc(Cl)cc4)c(-c4ccc(Cl)cc4)s3)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C29H25Cl2F4N3S/c30-22-6-1-19(2-7-22)26-27(20-3-8-23(31)9-4-20)39-28(37-26)36-16-18-11-13-38(14-12-18)17-21-5-10-24(32)15-25(21)29(33,34)35/h1-10,15,18H,11-14,16-17H2,(H,36,37)
InChIKeyZMMDRCZWLLXKFJ-UHFFFAOYSA-N
XLogP9.27
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.51
LogP ≤ 59.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,5-bis(4-chlorophenyl)-N-[[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methyl]-1,3-thiazol-2-amine?
The IUPAC name of 4,5-bis(4-chlorophenyl)-N-[[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methyl]-1,3-thiazol-2-amine (CID 155547375) is 4,5-bis(4-chlorophenyl)-N-[[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methyl]-1,3-thiazol-2-amine.
What is the SMILES notation for 4,5-bis(4-chlorophenyl)-N-[[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methyl]-1,3-thiazol-2-amine?
The canonical SMILES for 4,5-bis(4-chlorophenyl)-N-[[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methyl]-1,3-thiazol-2-amine is Fc1ccc(CN2CCC(CNc3nc(-c4ccc(Cl)cc4)c(-c4ccc(Cl)cc4)s3)CC2)c(C(F)(F)F)c1.
What is the InChIKey of 4,5-bis(4-chlorophenyl)-N-[[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methyl]-1,3-thiazol-2-amine?
The InChIKey is ZMMDRCZWLLXKFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25Cl2F4N3S/c30-22-6-1-19(2-7-22)26-27(20-3-8-23(31)9-4-20)39-28(37-26)36-16-18-11-13-38(14-12-18)17-21-5-10-24(32)15-25(21)29(33,34)35/h1-10,15,18H,11-14,16-17H2,(H,36,37).
What are the key properties of 4,5-bis(4-chlorophenyl)-N-[[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methyl]-1,3-thiazol-2-amine?
4,5-bis(4-chlorophenyl)-N-[[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methyl]-1,3-thiazol-2-amine has a molecular weight of 594.51 g/mol, XLogP of 9.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(4-chlorophenyl)-N-[[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 155547375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).