3-[(3R,4R)-3,4-dimethyl-1-[[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]sulfanylphenyl]methyl]piperidin-4-yl]benzamide

C26H29F3N4OS — CID 91355735

IUPAC3-[(3R,4R)-3,4-dimethyl-1-[[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]sulfanylphenyl]methyl]piperidin-4-yl]benzamide
SMILESC[C@H]1CN(Cc2ccc(Sc3cc(C(F)(F)F)n(C)n3)cc2)CC[C@@]1(C)c1cccc(C(N)=O)c1
InChIInChI=1S/C26H29F3N4OS/c1-17-15-33(12-11-25(17,2)20-6-4-5-19(13-20)24(30)34)16-18-7-9-21(10-8-18)35-23-14-22(26(27,28)29)32(3)31-23/h4-10,13-14,17H,11-12,15-16H2,1-3H3,(H2,30,34)/t17-,25+/m0/s1
InChIKeyLSHDIGIJJFCCSH-SSOJOUAXSA-N
MW502.61 g/mol
LogP5.49
Rot. Bonds6

About 3-[(3R,4R)-3,4-dimethyl-1-[[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]sulfanylphenyl]methyl]piperidin-4-yl]benzamide

3-[(3R,4R)-3,4-dimethyl-1-[[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]sulfanylphenyl]methyl]piperidin-4-yl]benzamide (PubChem CID 91355735) has the molecular formula C26H29F3N4OS and a molecular weight of 502.61 g/mol. Its IUPAC name is 3-[(3R,4R)-3,4-dimethyl-1-[[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]sulfanylphenyl]methyl]piperidin-4-yl]benzamide.

Molecular Properties

Compound Name3-[(3R,4R)-3,4-dimethyl-1-[[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]sulfanylphenyl]methyl]piperidin-4-yl]benzamide
PubChem CID91355735
Molecular FormulaC26H29F3N4OS
Molecular Weight502.61 g/mol
Exact Mass502.20
IUPAC Name3-[(3R,4R)-3,4-dimethyl-1-[[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]sulfanylphenyl]methyl]piperidin-4-yl]benzamide
SMILESC[C@H]1CN(Cc2ccc(Sc3cc(C(F)(F)F)n(C)n3)cc2)CC[C@@]1(C)c1cccc(C(N)=O)c1
InChIInChI=1S/C26H29F3N4OS/c1-17-15-33(12-11-25(17,2)20-6-4-5-19(13-20)24(30)34)16-18-7-9-21(10-8-18)35-23-14-22(26(27,28)29)32(3)31-23/h4-10,13-14,17H,11-12,15-16H2,1-3H3,(H2,30,34)/t17-,25+/m0/s1
InChIKeyLSHDIGIJJFCCSH-SSOJOUAXSA-N
XLogP5.49
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.61
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4R)-3,4-dimethyl-1-[[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]sulfanylphenyl]methyl]piperidin-4-yl]benzamide?
The IUPAC name of 3-[(3R,4R)-3,4-dimethyl-1-[[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]sulfanylphenyl]methyl]piperidin-4-yl]benzamide (CID 91355735) is 3-[(3R,4R)-3,4-dimethyl-1-[[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]sulfanylphenyl]methyl]piperidin-4-yl]benzamide.
What is the SMILES notation for 3-[(3R,4R)-3,4-dimethyl-1-[[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]sulfanylphenyl]methyl]piperidin-4-yl]benzamide?
The canonical SMILES for 3-[(3R,4R)-3,4-dimethyl-1-[[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]sulfanylphenyl]methyl]piperidin-4-yl]benzamide is C[C@H]1CN(Cc2ccc(Sc3cc(C(F)(F)F)n(C)n3)cc2)CC[C@@]1(C)c1cccc(C(N)=O)c1.
What is the InChIKey of 3-[(3R,4R)-3,4-dimethyl-1-[[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]sulfanylphenyl]methyl]piperidin-4-yl]benzamide?
The InChIKey is LSHDIGIJJFCCSH-SSOJOUAXSA-N. The full InChI is InChI=1S/C26H29F3N4OS/c1-17-15-33(12-11-25(17,2)20-6-4-5-19(13-20)24(30)34)16-18-7-9-21(10-8-18)35-23-14-22(26(27,28)29)32(3)31-23/h4-10,13-14,17H,11-12,15-16H2,1-3H3,(H2,30,34)/t17-,25+/m0/s1.
What are the key properties of 3-[(3R,4R)-3,4-dimethyl-1-[[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]sulfanylphenyl]methyl]piperidin-4-yl]benzamide?
3-[(3R,4R)-3,4-dimethyl-1-[[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]sulfanylphenyl]methyl]piperidin-4-yl]benzamide has a molecular weight of 502.61 g/mol, XLogP of 5.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4R)-3,4-dimethyl-1-[[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]sulfanylphenyl]methyl]piperidin-4-yl]benzamide is sourced from PubChem (CID 91355735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).