N-(4-methylsulfanylphenyl)-3-[(3R,4S)-1-(pyridin-2-ylmethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]propanamide

C32H38F3N5OS — CID 133134725

IUPACN-(4-methylsulfanylphenyl)-3-[(3R,4S)-1-(pyridin-2-ylmethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]propanamide
SMILESCSc1ccc(NC(=O)CC[C@@H]2CN(Cc3ccccn3)CC[C@@H]2N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C32H38F3N5OS/c1-42-29-11-9-26(10-12-29)37-31(41)13-8-24-22-38(23-27-6-2-3-15-36-27)16-14-30(24)40-19-17-39(18-20-40)28-7-4-5-25(21-28)32(33,34)35/h2-7,9-12,15,21,24,30H,8,13-14,16-20,22-23H2,1H3,(H,37,41)/t24-,30+/m1/s1
InChIKeyNCLFWVRMIBSWFW-HLADLETHSA-N
MW597.75 g/mol
LogP6.25
Rot. Bonds9

About N-(4-methylsulfanylphenyl)-3-[(3R,4S)-1-(pyridin-2-ylmethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]propanamide

N-(4-methylsulfanylphenyl)-3-[(3R,4S)-1-(pyridin-2-ylmethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]propanamide (PubChem CID 133134725) has the molecular formula C32H38F3N5OS and a molecular weight of 597.75 g/mol. Its IUPAC name is N-(4-methylsulfanylphenyl)-3-[(3R,4S)-1-(pyridin-2-ylmethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]propanamide.

Molecular Properties

Compound NameN-(4-methylsulfanylphenyl)-3-[(3R,4S)-1-(pyridin-2-ylmethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]propanamide
PubChem CID133134725
Molecular FormulaC32H38F3N5OS
Molecular Weight597.75 g/mol
Exact Mass597.27
IUPAC NameN-(4-methylsulfanylphenyl)-3-[(3R,4S)-1-(pyridin-2-ylmethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]propanamide
SMILESCSc1ccc(NC(=O)CC[C@@H]2CN(Cc3ccccn3)CC[C@@H]2N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C32H38F3N5OS/c1-42-29-11-9-26(10-12-29)37-31(41)13-8-24-22-38(23-27-6-2-3-15-36-27)16-14-30(24)40-19-17-39(18-20-40)28-7-4-5-25(21-28)32(33,34)35/h2-7,9-12,15,21,24,30H,8,13-14,16-20,22-23H2,1H3,(H,37,41)/t24-,30+/m1/s1
InChIKeyNCLFWVRMIBSWFW-HLADLETHSA-N
XLogP6.25
TPSA51.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.75
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-methylsulfanylphenyl)-3-[(3R,4S)-1-(pyridin-2-ylmethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]propanamide?
The IUPAC name of N-(4-methylsulfanylphenyl)-3-[(3R,4S)-1-(pyridin-2-ylmethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]propanamide (CID 133134725) is N-(4-methylsulfanylphenyl)-3-[(3R,4S)-1-(pyridin-2-ylmethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]propanamide.
What is the SMILES notation for N-(4-methylsulfanylphenyl)-3-[(3R,4S)-1-(pyridin-2-ylmethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]propanamide?
The canonical SMILES for N-(4-methylsulfanylphenyl)-3-[(3R,4S)-1-(pyridin-2-ylmethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]propanamide is CSc1ccc(NC(=O)CC[C@@H]2CN(Cc3ccccn3)CC[C@@H]2N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1.
What is the InChIKey of N-(4-methylsulfanylphenyl)-3-[(3R,4S)-1-(pyridin-2-ylmethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]propanamide?
The InChIKey is NCLFWVRMIBSWFW-HLADLETHSA-N. The full InChI is InChI=1S/C32H38F3N5OS/c1-42-29-11-9-26(10-12-29)37-31(41)13-8-24-22-38(23-27-6-2-3-15-36-27)16-14-30(24)40-19-17-39(18-20-40)28-7-4-5-25(21-28)32(33,34)35/h2-7,9-12,15,21,24,30H,8,13-14,16-20,22-23H2,1H3,(H,37,41)/t24-,30+/m1/s1.
What are the key properties of N-(4-methylsulfanylphenyl)-3-[(3R,4S)-1-(pyridin-2-ylmethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]propanamide?
N-(4-methylsulfanylphenyl)-3-[(3R,4S)-1-(pyridin-2-ylmethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]propanamide has a molecular weight of 597.75 g/mol, XLogP of 6.25, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylsulfanylphenyl)-3-[(3R,4S)-1-(pyridin-2-ylmethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]propanamide is sourced from PubChem (CID 133134725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).