3-(4-cyano-2-methylphenyl)-3-[3-[[1,1-dihydroxy-4-methyl-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-N-pyridin-3-ylpropanamide

C35H35F3N4O3S — CID 135124564

IUPAC3-(4-cyano-2-methylphenyl)-3-[3-[[1,1-dihydroxy-4-methyl-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-N-pyridin-3-ylpropanamide
SMILESCc1ccc(C(CC(=O)Nc2cccnc2)c2ccc(C#N)cc2C)cc1CN1CC(C)Cc2ccc(C(F)(F)F)cc2S1(O)O
InChIInChI=1S/C35H35F3N4O3S/c1-22-13-27-9-10-29(35(36,37)38)16-33(27)46(44,45)42(20-22)21-28-15-26(8-6-23(28)2)32(31-11-7-25(18-39)14-24(31)3)17-34(43)41-30-5-4-12-40-19-30/h4-12,14-16,19,22,32,44-45H,13,17,20-21H2,1-3H3,(H,41,43)
InChIKeySYUGFHKUHHBQPJ-UHFFFAOYSA-N
MW648.75 g/mol
LogP8.47
Rot. Bonds7

About 3-(4-cyano-2-methylphenyl)-3-[3-[[1,1-dihydroxy-4-methyl-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-N-pyridin-3-ylpropanamide

3-(4-cyano-2-methylphenyl)-3-[3-[[1,1-dihydroxy-4-methyl-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-N-pyridin-3-ylpropanamide (PubChem CID 135124564) has the molecular formula C35H35F3N4O3S and a molecular weight of 648.75 g/mol. Its IUPAC name is 3-(4-cyano-2-methylphenyl)-3-[3-[[1,1-dihydroxy-4-methyl-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-N-pyridin-3-ylpropanamide.

Molecular Properties

Compound Name3-(4-cyano-2-methylphenyl)-3-[3-[[1,1-dihydroxy-4-methyl-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-N-pyridin-3-ylpropanamide
PubChem CID135124564
Molecular FormulaC35H35F3N4O3S
Molecular Weight648.75 g/mol
Exact Mass648.24
IUPAC Name3-(4-cyano-2-methylphenyl)-3-[3-[[1,1-dihydroxy-4-methyl-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-N-pyridin-3-ylpropanamide
SMILESCc1ccc(C(CC(=O)Nc2cccnc2)c2ccc(C#N)cc2C)cc1CN1CC(C)Cc2ccc(C(F)(F)F)cc2S1(O)O
InChIInChI=1S/C35H35F3N4O3S/c1-22-13-27-9-10-29(35(36,37)38)16-33(27)46(44,45)42(20-22)21-28-15-26(8-6-23(28)2)32(31-11-7-25(18-39)14-24(31)3)17-34(43)41-30-5-4-12-40-19-30/h4-12,14-16,19,22,32,44-45H,13,17,20-21H2,1-3H3,(H,41,43)
InChIKeySYUGFHKUHHBQPJ-UHFFFAOYSA-N
XLogP8.47
TPSA109.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.75
LogP ≤ 58.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-(4-cyano-2-methylphenyl)-3-[3-[[1,1-dihydroxy-4-methyl-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-N-pyridin-3-ylpropanamide with MolForge

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Launch Full Analysis

Related Compounds

3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[3-[(8-fluoro-1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-N-pyridin-3-ylpropanamide
CID 135123817
3-(4-cyano-2-methylphenyl)-3-[4-methyl-3-[[4-methyl-1,1-dioxo-7-(trifluoromethoxy)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid
CID 122653290
(3S)-3-(4-cyano-2-methylphenyl)-3-[4-methyl-3-[[(2-oxo-1H-pyridin-3-yl)sulfonylamino]methyl]phenyl]-N-pyridin-3-ylpropanamide
CID 142376431
3-[3-[(8-fluoro-1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-propyltriazol-4-yl)methoxy]-N-pyridin-3-ylpropanamide
CID 146220403
3-(4-cyano-2-fluorophenyl)-3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid
CID 118170711
ethyl 3-[3-[(7-bromo-1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-3-(2,4-difluorophenyl)propanoate
CID 118170514
(3S)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-N-pyridin-3-ylpropanamide
CID 135124302
ethyl 3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]propanoate
CID 135124013
(3R)-2,2-dimethyl-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]-3-[(1-propyltriazol-4-yl)methoxy]-N-pyridin-3-ylpropanamide
CID 135124291
3-[3-[(4-ethyl-1,1-dihydroxy-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethyl-N-pyridin-3-ylpropanamide
CID 146220335
methyl 2,2-dimethyl-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-4,5-dihydro-3H-pyrido[4,3-f]thiazepin-2-yl]methyl]phenyl]-3-prop-2-ynoxypropanoate
CID 135122932
CID 142376425
CID 142376425

Frequently Asked Questions

What is the IUPAC name of 3-(4-cyano-2-methylphenyl)-3-[3-[[1,1-dihydroxy-4-methyl-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-N-pyridin-3-ylpropanamide?
The IUPAC name of 3-(4-cyano-2-methylphenyl)-3-[3-[[1,1-dihydroxy-4-methyl-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-N-pyridin-3-ylpropanamide (CID 135124564) is 3-(4-cyano-2-methylphenyl)-3-[3-[[1,1-dihydroxy-4-methyl-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-N-pyridin-3-ylpropanamide.
What is the SMILES notation for 3-(4-cyano-2-methylphenyl)-3-[3-[[1,1-dihydroxy-4-methyl-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-N-pyridin-3-ylpropanamide?
The canonical SMILES for 3-(4-cyano-2-methylphenyl)-3-[3-[[1,1-dihydroxy-4-methyl-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-N-pyridin-3-ylpropanamide is Cc1ccc(C(CC(=O)Nc2cccnc2)c2ccc(C#N)cc2C)cc1CN1CC(C)Cc2ccc(C(F)(F)F)cc2S1(O)O.
What is the InChIKey of 3-(4-cyano-2-methylphenyl)-3-[3-[[1,1-dihydroxy-4-methyl-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-N-pyridin-3-ylpropanamide?
The InChIKey is SYUGFHKUHHBQPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35F3N4O3S/c1-22-13-27-9-10-29(35(36,37)38)16-33(27)46(44,45)42(20-22)21-28-15-26(8-6-23(28)2)32(31-11-7-25(18-39)14-24(31)3)17-34(43)41-30-5-4-12-40-19-30/h4-12,14-16,19,22,32,44-45H,13,17,20-21H2,1-3H3,(H,41,43).
What are the key properties of 3-(4-cyano-2-methylphenyl)-3-[3-[[1,1-dihydroxy-4-methyl-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-N-pyridin-3-ylpropanamide?
3-(4-cyano-2-methylphenyl)-3-[3-[[1,1-dihydroxy-4-methyl-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-N-pyridin-3-ylpropanamide has a molecular weight of 648.75 g/mol, XLogP of 8.47, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyano-2-methylphenyl)-3-[3-[[1,1-dihydroxy-4-methyl-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-N-pyridin-3-ylpropanamide is sourced from PubChem (CID 135124564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).