trans-(2S,4S)-1-N-[3-chloro-5-[[(2,4-dimethoxyphenyl)methyl-pyrimidin-4-ylamino]-methylidene-oxo-λ6-sulfanyl]-2-pyridinyl]-2-N,2-N-dimethyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine

C34H38ClF3N6O3S — CID 153367508

About trans-(2S,4S)-1-N-[3-chloro-5-[[(2,4-dimethoxyphenyl)methyl-pyrimidin-4-ylamino]-methylidene-oxo-λ6-sulfanyl]-2-pyridinyl]-2-N,2-N-dimethyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine

trans-(2S,4S)-1-N-[3-chloro-5-[[(2,4-dimethoxyphenyl)methyl-pyrimidin-4-ylamino]-methylidene-oxo-λ6-sulfanyl]-2-pyridinyl]-2-N,2-N-dimethyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine (PubChem CID 153367508) has the molecular formula C34H38ClF3N6O3S and a molecular weight of 703.23 g/mol. Its IUPAC name is trans-(2S,4S)-1-N-[3-chloro-5-[[(2,4-dimethoxyphenyl)methyl-pyrimidin-4-ylamino]-methylidene-oxo-λ6-sulfanyl]-2-pyridinyl]-2-N,2-N-dimethyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine.

Molecular Properties

• Compound Name: trans-(2S,4S)-1-N-[3-chloro-5-[[(2,4-dimethoxyphenyl)methyl-pyrimidin-4-ylamino]-methylidene-oxo-λ6-sulfanyl]-2-pyridinyl]-2-N,2-N-dimethyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine
• PubChem CID: 153367508
• Molecular Formula: C34H38ClF3N6O3S
• Molecular Weight: 703.23 g/mol
• Exact Mass: 702.24
• IUPAC Name: trans-(2S,4S)-1-N-[3-chloro-5-[[(2,4-dimethoxyphenyl)methyl-pyrimidin-4-ylamino]-methylidene-oxo-λ6-sulfanyl]-2-pyridinyl]-2-N,2-N-dimethyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine
• SMILES: C=S(=O)(c1cnc(NC2CC[C@H](c3cccc(C(F)(F)F)c3)C[C@@H]2N(C)C)c(Cl)c1)N(Cc1ccc(OC)cc1OC)c1ccncn1
• InChI: InChI=1S/C34H38ClF3N6O3S/c1-43(2)30-16-23(22-7-6-8-25(15-22)34(36,37)38)10-12-29(30)42-33-28(35)18-27(19-40-33)48(5,45)44(32-13-14-39-21-41-32)20-24-9-11-26(46-3)17-31(24)47-4/h6-9,11,13-15,17-19,21,23,29-30H,5,10,12,16,20H2,1-4H3,(H,40,42)/t23-,29?,30-,48?/m0/s1
• InChIKey: CPHMDWBVJRCSDT-HEZJMHAJSA-N
• XLogP: 6.94
• TPSA: 92.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.23
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trans-(2S,4S)-1-N-[3-chloro-5-[[(2,4-dimethoxyphenyl)methyl-pyrimidin-4-ylamino]-methylidene-oxo-λ6-sulfanyl]-2-pyridinyl]-2-N,2-N-dimethyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine?

The IUPAC name of trans-(2S,4S)-1-N-[3-chloro-5-[[(2,4-dimethoxyphenyl)methyl-pyrimidin-4-ylamino]-methylidene-oxo-λ6-sulfanyl]-2-pyridinyl]-2-N,2-N-dimethyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine (CID 153367508) is trans-(2S,4S)-1-N-[3-chloro-5-[[(2,4-dimethoxyphenyl)methyl-pyrimidin-4-ylamino]-methylidene-oxo-λ6-sulfanyl]-2-pyridinyl]-2-N,2-N-dimethyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine.

What is the SMILES notation for trans-(2S,4S)-1-N-[3-chloro-5-[[(2,4-dimethoxyphenyl)methyl-pyrimidin-4-ylamino]-methylidene-oxo-λ6-sulfanyl]-2-pyridinyl]-2-N,2-N-dimethyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine?

The canonical SMILES for trans-(2S,4S)-1-N-[3-chloro-5-[[(2,4-dimethoxyphenyl)methyl-pyrimidin-4-ylamino]-methylidene-oxo-λ6-sulfanyl]-2-pyridinyl]-2-N,2-N-dimethyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine is C=S(=O)(c1cnc(NC2CC[C@H](c3cccc(C(F)(F)F)c3)C[C@@H]2N(C)C)c(Cl)c1)N(Cc1ccc(OC)cc1OC)c1ccncn1.

What is the InChIKey of trans-(2S,4S)-1-N-[3-chloro-5-[[(2,4-dimethoxyphenyl)methyl-pyrimidin-4-ylamino]-methylidene-oxo-λ6-sulfanyl]-2-pyridinyl]-2-N,2-N-dimethyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine?

The InChIKey is CPHMDWBVJRCSDT-HEZJMHAJSA-N. The full InChI is InChI=1S/C34H38ClF3N6O3S/c1-43(2)30-16-23(22-7-6-8-25(15-22)34(36,37)38)10-12-29(30)42-33-28(35)18-27(19-40-33)48(5,45)44(32-13-14-39-21-41-32)20-24-9-11-26(46-3)17-31(24)47-4/h6-9,11,13-15,17-19,21,23,29-30H,5,10,12,16,20H2,1-4H3,(H,40,42)/t23-,29?,30-,48?/m0/s1.

What are the key properties of trans-(2S,4S)-1-N-[3-chloro-5-[[(2,4-dimethoxyphenyl)methyl-pyrimidin-4-ylamino]-methylidene-oxo-λ6-sulfanyl]-2-pyridinyl]-2-N,2-N-dimethyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine?

trans-(2S,4S)-1-N-[3-chloro-5-[[(2,4-dimethoxyphenyl)methyl-pyrimidin-4-ylamino]-methylidene-oxo-λ6-sulfanyl]-2-pyridinyl]-2-N,2-N-dimethyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine has a molecular weight of 703.23 g/mol, XLogP of 6.94, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(2S,4S)-1-N-[3-chloro-5-[[(2,4-dimethoxyphenyl)methyl-pyrimidin-4-ylamino]-methylidene-oxo-λ6-sulfanyl]-2-pyridinyl]-2-N,2-N-dimethyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine is sourced from PubChem (CID 153367508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).