N-cyclopropyl-5-[[4-(trifluoromethyl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxamide

C25H23F6N5O2S — CID 42827449

IUPACN-cyclopropyl-5-[[4-(trifluoromethyl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxamide
SMILESO=C(NC1CC1)c1ccc(CSc2nc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)cc(C(F)(F)F)n2)o1
InChIInChI=1S/C25H23F6N5O2S/c26-24(27,28)15-2-1-3-17(12-15)35-8-10-36(11-9-35)21-13-20(25(29,30)31)33-23(34-21)39-14-18-6-7-19(38-18)22(37)32-16-4-5-16/h1-3,6-7,12-13,16H,4-5,8-11,14H2,(H,32,37)
InChIKeyNOFBMLRAEZNTDW-UHFFFAOYSA-N
MW571.55 g/mol
LogP5.62
Rot. Bonds7

About N-cyclopropyl-5-[[4-(trifluoromethyl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxamide

N-cyclopropyl-5-[[4-(trifluoromethyl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxamide (PubChem CID 42827449) has the molecular formula C25H23F6N5O2S and a molecular weight of 571.55 g/mol. Its IUPAC name is N-cyclopropyl-5-[[4-(trifluoromethyl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-5-[[4-(trifluoromethyl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxamide
PubChem CID42827449
Molecular FormulaC25H23F6N5O2S
Molecular Weight571.55 g/mol
Exact Mass571.15
IUPAC NameN-cyclopropyl-5-[[4-(trifluoromethyl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxamide
SMILESO=C(NC1CC1)c1ccc(CSc2nc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)cc(C(F)(F)F)n2)o1
InChIInChI=1S/C25H23F6N5O2S/c26-24(27,28)15-2-1-3-17(12-15)35-8-10-36(11-9-35)21-13-20(25(29,30)31)33-23(34-21)39-14-18-6-7-19(38-18)22(37)32-16-4-5-16/h1-3,6-7,12-13,16H,4-5,8-11,14H2,(H,32,37)
InChIKeyNOFBMLRAEZNTDW-UHFFFAOYSA-N
XLogP5.62
TPSA74.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.55
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-cyclopropyl-3-[[4-[4-(4-methoxyphenyl)piperazin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzamide
CID 42824655
N-(2-methylpropyl)-5-[[4-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxamide
CID 42824922
4-[[4-methyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzoic acid
CID 42803255
4-[[4-chloro-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 5165727
4-[[4-chloro-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(3,4-dimethylphenyl)benzamide
CID 3538347
5-[[4-(2-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)furan-2-carboxamide
CID 42824945
5-[[4-[(2S)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)furan-2-carboxamide
CID 93148033
ethyl 1-[4-[[4-chloro-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate
CID 5165913
2-[4-chloro-6-[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 3899367
4-[6-chloro-2-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]sulfanylpyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide
CID 42662809
[3-[[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 3448606
1-[4-[6-chloro-2-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one
CID 5114773

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-5-[[4-(trifluoromethyl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxamide?
The IUPAC name of N-cyclopropyl-5-[[4-(trifluoromethyl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxamide (CID 42827449) is N-cyclopropyl-5-[[4-(trifluoromethyl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxamide.
What is the SMILES notation for N-cyclopropyl-5-[[4-(trifluoromethyl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxamide?
The canonical SMILES for N-cyclopropyl-5-[[4-(trifluoromethyl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxamide is O=C(NC1CC1)c1ccc(CSc2nc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)cc(C(F)(F)F)n2)o1.
What is the InChIKey of N-cyclopropyl-5-[[4-(trifluoromethyl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxamide?
The InChIKey is NOFBMLRAEZNTDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F6N5O2S/c26-24(27,28)15-2-1-3-17(12-15)35-8-10-36(11-9-35)21-13-20(25(29,30)31)33-23(34-21)39-14-18-6-7-19(38-18)22(37)32-16-4-5-16/h1-3,6-7,12-13,16H,4-5,8-11,14H2,(H,32,37).
What are the key properties of N-cyclopropyl-5-[[4-(trifluoromethyl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxamide?
N-cyclopropyl-5-[[4-(trifluoromethyl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxamide has a molecular weight of 571.55 g/mol, XLogP of 5.62, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-5-[[4-(trifluoromethyl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxamide is sourced from PubChem (CID 42827449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).