trans-(1S,2S)-N-[[3-[[3-cyano-4-phenyl-6-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-4-methoxyphenyl]methylideneamino]-2-phenylcyclopropane-1-carboxamide

C32H25F3N4O2S — CID 129439495

IUPACtrans-(1S,2S)-N-[[3-[[3-cyano-4-phenyl-6-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-4-methoxyphenyl]methylideneamino]-2-phenylcyclopropane-1-carboxamide
SMILESCOc1ccc(C=NNC(=O)[C@H]2C[C@@H]2c2ccccc2)cc1CSc1nc(C(F)(F)F)cc(-c2ccccc2)c1C#N
InChIInChI=1S/C32H25F3N4O2S/c1-41-28-13-12-20(18-37-39-30(40)26-15-24(26)21-8-4-2-5-9-21)14-23(28)19-42-31-27(17-36)25(22-10-6-3-7-11-22)16-29(38-31)32(33,34)35/h2-14,16,18,24,26H,15,19H2,1H3,(H,39,40)/t24-,26+/m1/s1
InChIKeyMJWDMAULTMDSRQ-RSXGOPAZSA-N
MW586.64 g/mol
LogP7.19
Rot. Bonds9

About trans-(1S,2S)-N-[[3-[[3-cyano-4-phenyl-6-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-4-methoxyphenyl]methylideneamino]-2-phenylcyclopropane-1-carboxamide

trans-(1S,2S)-N-[[3-[[3-cyano-4-phenyl-6-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-4-methoxyphenyl]methylideneamino]-2-phenylcyclopropane-1-carboxamide (PubChem CID 129439495) has the molecular formula C32H25F3N4O2S and a molecular weight of 586.64 g/mol. Its IUPAC name is trans-(1S,2S)-N-[[3-[[3-cyano-4-phenyl-6-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-4-methoxyphenyl]methylideneamino]-2-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-N-[[3-[[3-cyano-4-phenyl-6-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-4-methoxyphenyl]methylideneamino]-2-phenylcyclopropane-1-carboxamide
PubChem CID129439495
Molecular FormulaC32H25F3N4O2S
Molecular Weight586.64 g/mol
Exact Mass586.17
IUPAC Nametrans-(1S,2S)-N-[[3-[[3-cyano-4-phenyl-6-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-4-methoxyphenyl]methylideneamino]-2-phenylcyclopropane-1-carboxamide
SMILESCOc1ccc(C=NNC(=O)[C@H]2C[C@@H]2c2ccccc2)cc1CSc1nc(C(F)(F)F)cc(-c2ccccc2)c1C#N
InChIInChI=1S/C32H25F3N4O2S/c1-41-28-13-12-20(18-37-39-30(40)26-15-24(26)21-8-4-2-5-9-21)14-23(28)19-42-31-27(17-36)25(22-10-6-3-7-11-22)16-29(38-31)32(33,34)35/h2-14,16,18,24,26H,15,19H2,1H3,(H,39,40)/t24-,26+/m1/s1
InChIKeyMJWDMAULTMDSRQ-RSXGOPAZSA-N
XLogP7.19
TPSA87.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.64
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[2-methoxy-5-[(E)-3-naphthalen-2-yl-3-oxoprop-1-enyl]phenyl]methylsulfanyl]-4-phenyl-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 19561194
2-[[2-methoxy-5-[(E)-3-oxo-3-(4-pyrrol-1-ylphenyl)prop-1-enyl]phenyl]methylsulfanyl]-4-phenyl-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 19559031
2-[[2-methoxy-5-[(E)-[1-(3-methoxypropyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenyl]methylsulfanyl]-4-phenyl-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 19547297
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 135472421
[2-methoxy-4-[(Z)-[[(1R,2S)-2-phenylcyclopropanecarbonyl]hydrazinylidene]methyl]phenyl] acetate
CID 7434611
2-[[2-methoxy-5-[(E)-3-(3-methylphenyl)-3-oxoprop-1-enyl]phenyl]methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 19570968
N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 5144254
(E)-2-cyano-3-[3-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-4-methoxyphenyl]prop-2-enamide
CID 51138287
2-[[5-[(E)-3-(3-bromophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl]methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 19550971
trans-(1S,2S)-N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 6588159
N-[(Z)-[3-[[3-cyano-6-(difluoromethyl)-4-methyl-2-pyridinyl]sulfanylmethyl]-4-methoxyphenyl]methylideneamino]-4-nitrobenzamide
CID 100899423
N-[(E)-[3-[[3-cyano-6-(difluoromethyl)-4-methyl-2-pyridinyl]sulfanylmethyl]-4-methoxyphenyl]methylideneamino]-2-[(3-fluorophenyl)methylsulfanyl]acetamide
CID 17285213

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-[[3-[[3-cyano-4-phenyl-6-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-4-methoxyphenyl]methylideneamino]-2-phenylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-N-[[3-[[3-cyano-4-phenyl-6-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-4-methoxyphenyl]methylideneamino]-2-phenylcyclopropane-1-carboxamide (CID 129439495) is trans-(1S,2S)-N-[[3-[[3-cyano-4-phenyl-6-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-4-methoxyphenyl]methylideneamino]-2-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-N-[[3-[[3-cyano-4-phenyl-6-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-4-methoxyphenyl]methylideneamino]-2-phenylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-N-[[3-[[3-cyano-4-phenyl-6-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-4-methoxyphenyl]methylideneamino]-2-phenylcyclopropane-1-carboxamide is COc1ccc(C=NNC(=O)[C@H]2C[C@@H]2c2ccccc2)cc1CSc1nc(C(F)(F)F)cc(-c2ccccc2)c1C#N.
What is the InChIKey of trans-(1S,2S)-N-[[3-[[3-cyano-4-phenyl-6-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-4-methoxyphenyl]methylideneamino]-2-phenylcyclopropane-1-carboxamide?
The InChIKey is MJWDMAULTMDSRQ-RSXGOPAZSA-N. The full InChI is InChI=1S/C32H25F3N4O2S/c1-41-28-13-12-20(18-37-39-30(40)26-15-24(26)21-8-4-2-5-9-21)14-23(28)19-42-31-27(17-36)25(22-10-6-3-7-11-22)16-29(38-31)32(33,34)35/h2-14,16,18,24,26H,15,19H2,1H3,(H,39,40)/t24-,26+/m1/s1.
What are the key properties of trans-(1S,2S)-N-[[3-[[3-cyano-4-phenyl-6-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-4-methoxyphenyl]methylideneamino]-2-phenylcyclopropane-1-carboxamide?
trans-(1S,2S)-N-[[3-[[3-cyano-4-phenyl-6-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-4-methoxyphenyl]methylideneamino]-2-phenylcyclopropane-1-carboxamide has a molecular weight of 586.64 g/mol, XLogP of 7.19, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N-[[3-[[3-cyano-4-phenyl-6-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-4-methoxyphenyl]methylideneamino]-2-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 129439495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).