2,2-dimethyl-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]-3-[(1-propyltriazol-4-yl)methoxy]-N-pyridin-3-ylpropanamide

C35H41F3N6O4S — CID 146220384

IUPAC2,2-dimethyl-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]-3-[(1-propyltriazol-4-yl)methoxy]-N-pyridin-3-ylpropanamide
SMILESCCCn1cc(COC(c2ccc(C)c(CN3C[C@@H](C)Cc4ccc(C(F)(F)F)cc4S3(=O)=O)c2)C(C)(C)C(=O)Nc2cccnc2)nn1
InChIInChI=1S/C35H41F3N6O4S/c1-6-14-43-21-30(41-42-43)22-48-32(34(4,5)33(45)40-29-8-7-13-39-18-29)26-10-9-24(3)27(16-26)20-44-19-23(2)15-25-11-12-28(35(36,37)38)17-31(25)49(44,46)47/h7-13,16-18,21,23,32H,6,14-15,19-20,22H2,1-5H3,(H,40,45)/t23-,32?/m0/s1
InChIKeyCGPFTXLOGIAHTA-SZGIACGNSA-N
MW698.81 g/mol
LogP6.72
Rot. Bonds11

About 2,2-dimethyl-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]-3-[(1-propyltriazol-4-yl)methoxy]-N-pyridin-3-ylpropanamide

2,2-dimethyl-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]-3-[(1-propyltriazol-4-yl)methoxy]-N-pyridin-3-ylpropanamide (PubChem CID 146220384) has the molecular formula C35H41F3N6O4S and a molecular weight of 698.81 g/mol. Its IUPAC name is 2,2-dimethyl-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]-3-[(1-propyltriazol-4-yl)methoxy]-N-pyridin-3-ylpropanamide.

Molecular Properties

Compound Name2,2-dimethyl-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]-3-[(1-propyltriazol-4-yl)methoxy]-N-pyridin-3-ylpropanamide
PubChem CID146220384
Molecular FormulaC35H41F3N6O4S
Molecular Weight698.81 g/mol
Exact Mass698.29
IUPAC Name2,2-dimethyl-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]-3-[(1-propyltriazol-4-yl)methoxy]-N-pyridin-3-ylpropanamide
SMILESCCCn1cc(COC(c2ccc(C)c(CN3C[C@@H](C)Cc4ccc(C(F)(F)F)cc4S3(=O)=O)c2)C(C)(C)C(=O)Nc2cccnc2)nn1
InChIInChI=1S/C35H41F3N6O4S/c1-6-14-43-21-30(41-42-43)22-48-32(34(4,5)33(45)40-29-8-7-13-39-18-29)26-10-9-24(3)27(16-26)20-44-19-23(2)15-25-11-12-28(35(36,37)38)17-31(25)49(44,46)47/h7-13,16-18,21,23,32H,6,14-15,19-20,22H2,1-5H3,(H,40,45)/t23-,32?/m0/s1
InChIKeyCGPFTXLOGIAHTA-SZGIACGNSA-N
XLogP6.72
TPSA119.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.81
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2,2-dimethyl-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]-3-[(1-propyltriazol-4-yl)methoxy]-N-pyridin-3-ylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]-3-[(1-propyltriazol-4-yl)methoxy]-N-pyridin-3-ylpropanamide?
The IUPAC name of 2,2-dimethyl-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]-3-[(1-propyltriazol-4-yl)methoxy]-N-pyridin-3-ylpropanamide (CID 146220384) is 2,2-dimethyl-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]-3-[(1-propyltriazol-4-yl)methoxy]-N-pyridin-3-ylpropanamide.
What is the SMILES notation for 2,2-dimethyl-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]-3-[(1-propyltriazol-4-yl)methoxy]-N-pyridin-3-ylpropanamide?
The canonical SMILES for 2,2-dimethyl-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]-3-[(1-propyltriazol-4-yl)methoxy]-N-pyridin-3-ylpropanamide is CCCn1cc(COC(c2ccc(C)c(CN3C[C@@H](C)Cc4ccc(C(F)(F)F)cc4S3(=O)=O)c2)C(C)(C)C(=O)Nc2cccnc2)nn1.
What is the InChIKey of 2,2-dimethyl-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]-3-[(1-propyltriazol-4-yl)methoxy]-N-pyridin-3-ylpropanamide?
The InChIKey is CGPFTXLOGIAHTA-SZGIACGNSA-N. The full InChI is InChI=1S/C35H41F3N6O4S/c1-6-14-43-21-30(41-42-43)22-48-32(34(4,5)33(45)40-29-8-7-13-39-18-29)26-10-9-24(3)27(16-26)20-44-19-23(2)15-25-11-12-28(35(36,37)38)17-31(25)49(44,46)47/h7-13,16-18,21,23,32H,6,14-15,19-20,22H2,1-5H3,(H,40,45)/t23-,32?/m0/s1.
What are the key properties of 2,2-dimethyl-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]-3-[(1-propyltriazol-4-yl)methoxy]-N-pyridin-3-ylpropanamide?
2,2-dimethyl-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]-3-[(1-propyltriazol-4-yl)methoxy]-N-pyridin-3-ylpropanamide has a molecular weight of 698.81 g/mol, XLogP of 6.72, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]-3-[(1-propyltriazol-4-yl)methoxy]-N-pyridin-3-ylpropanamide is sourced from PubChem (CID 146220384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).