[(Z)-C-[2-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[(2S,6R)-2,6-diethyl-1-propan-2-yloxycarbonylpiperidin-4-yl]amino]pyrimidin-5-yl]-N-diazenylcarbonimidoyl]-methylazanide

C27H35ClF3N8O2- — CID 172916432

IUPAC[(Z)-C-[2-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[(2S,6R)-2,6-diethyl-1-propan-2-yloxycarbonylpiperidin-4-yl]amino]pyrimidin-5-yl]-N-diazenylcarbonimidoyl]-methylazanide
SMILES[H]/N=N/N=C(\[N-]C)c1cnc(N(Cc2cc(Cl)cc(C(F)(F)F)c2)C2C[C@@H](CC)N(C(=O)OC(C)C)[C@@H](CC)C2)nc1
InChIInChI=1S/C27H35ClF3N8O2/c1-6-21-11-23(12-22(7-2)39(21)26(40)41-16(3)4)38(15-17-8-19(27(29,30)31)10-20(28)9-17)25-34-13-18(14-35-25)24(33-5)36-37-32/h8-10,13-14,16,21-23H,6-7,11-12,15H2,1-5H3,(H-,32,33,36)/q-1/t21-,22+,23?
InChIKeyIYKXOFLZBYCGAE-AIZNXBIQSA-N
MW596.08 g/mol
LogP7.42
Rot. Bonds9

About [(Z)-C-[2-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[(2S,6R)-2,6-diethyl-1-propan-2-yloxycarbonylpiperidin-4-yl]amino]pyrimidin-5-yl]-N-diazenylcarbonimidoyl]-methylazanide

[(Z)-C-[2-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[(2S,6R)-2,6-diethyl-1-propan-2-yloxycarbonylpiperidin-4-yl]amino]pyrimidin-5-yl]-N-diazenylcarbonimidoyl]-methylazanide (PubChem CID 172916432) has the molecular formula C27H35ClF3N8O2- and a molecular weight of 596.08 g/mol. Its IUPAC name is [(Z)-C-[2-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[(2S,6R)-2,6-diethyl-1-propan-2-yloxycarbonylpiperidin-4-yl]amino]pyrimidin-5-yl]-N-diazenylcarbonimidoyl]-methylazanide.

Molecular Properties

Compound Name[(Z)-C-[2-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[(2S,6R)-2,6-diethyl-1-propan-2-yloxycarbonylpiperidin-4-yl]amino]pyrimidin-5-yl]-N-diazenylcarbonimidoyl]-methylazanide
PubChem CID172916432
Molecular FormulaC27H35ClF3N8O2-
Molecular Weight596.08 g/mol
Exact Mass595.25
IUPAC Name[(Z)-C-[2-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[(2S,6R)-2,6-diethyl-1-propan-2-yloxycarbonylpiperidin-4-yl]amino]pyrimidin-5-yl]-N-diazenylcarbonimidoyl]-methylazanide
SMILES[H]/N=N/N=C(\[N-]C)c1cnc(N(Cc2cc(Cl)cc(C(F)(F)F)c2)C2C[C@@H](CC)N(C(=O)OC(C)C)[C@@H](CC)C2)nc1
InChIInChI=1S/C27H35ClF3N8O2/c1-6-21-11-23(12-22(7-2)39(21)26(40)41-16(3)4)38(15-17-8-19(27(29,30)31)10-20(28)9-17)25-34-13-18(14-35-25)24(33-5)36-37-32/h8-10,13-14,16,21-23H,6-7,11-12,15H2,1-5H3,(H-,32,33,36)/q-1/t21-,22+,23?
InChIKeyIYKXOFLZBYCGAE-AIZNXBIQSA-N
XLogP7.42
TPSA121.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.08
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 2-benzyl-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-(5-hydroxypyrimidin-2-yl)amino]-6-ethylpiperidine-1-carboxylate
CID 68851071
propan-2-yl 4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-(5-imidazol-1-ylpyrimidin-2-yl)amino]-2,6-diethylpiperidine-1-carboxylate
CID 74081722
N-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-N-[(2S)-2,6-diethyl-1-prop-1-en-2-ylpiperidin-4-yl]pyrimidin-2-amine
CID 143612405
[(2R,6S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidin-1-yl]-propan-2-yloxymethanol
CID 162554890
propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate
CID 42634257
tert-butyl (2R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate
CID 143801964
tert-butyl (2R,4R)-2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]-6-ethylpiperidine-1-carboxylate
CID 87151963
propan-2-yl (2R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-methyl-1,2,4-triazol-3-yl)amino]-2-ethylpiperidine-1-carboxylate
CID 89301982
[(2S,6S)-4-[(5-bromopyrimidin-2-yl)-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]-2,6-di(propan-2-yl)piperidin-1-yl]-propan-2-yloxymethanol
CID 162554878
tert-butyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]-2-ethylpyrrolidine-1-carboxylate
CID 59614321
tert-butyl (2R,6S)-4-[(3,5-dichlorophenyl)methyl-[5-(2-methyl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate
CID 71011565
CID 88537964
CID 88537964

Frequently Asked Questions

What is the IUPAC name of [(Z)-C-[2-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[(2S,6R)-2,6-diethyl-1-propan-2-yloxycarbonylpiperidin-4-yl]amino]pyrimidin-5-yl]-N-diazenylcarbonimidoyl]-methylazanide?
The IUPAC name of [(Z)-C-[2-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[(2S,6R)-2,6-diethyl-1-propan-2-yloxycarbonylpiperidin-4-yl]amino]pyrimidin-5-yl]-N-diazenylcarbonimidoyl]-methylazanide (CID 172916432) is [(Z)-C-[2-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[(2S,6R)-2,6-diethyl-1-propan-2-yloxycarbonylpiperidin-4-yl]amino]pyrimidin-5-yl]-N-diazenylcarbonimidoyl]-methylazanide.
What is the SMILES notation for [(Z)-C-[2-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[(2S,6R)-2,6-diethyl-1-propan-2-yloxycarbonylpiperidin-4-yl]amino]pyrimidin-5-yl]-N-diazenylcarbonimidoyl]-methylazanide?
The canonical SMILES for [(Z)-C-[2-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[(2S,6R)-2,6-diethyl-1-propan-2-yloxycarbonylpiperidin-4-yl]amino]pyrimidin-5-yl]-N-diazenylcarbonimidoyl]-methylazanide is [H]/N=N/N=C(\[N-]C)c1cnc(N(Cc2cc(Cl)cc(C(F)(F)F)c2)C2C[C@@H](CC)N(C(=O)OC(C)C)[C@@H](CC)C2)nc1.
What is the InChIKey of [(Z)-C-[2-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[(2S,6R)-2,6-diethyl-1-propan-2-yloxycarbonylpiperidin-4-yl]amino]pyrimidin-5-yl]-N-diazenylcarbonimidoyl]-methylazanide?
The InChIKey is IYKXOFLZBYCGAE-AIZNXBIQSA-N. The full InChI is InChI=1S/C27H35ClF3N8O2/c1-6-21-11-23(12-22(7-2)39(21)26(40)41-16(3)4)38(15-17-8-19(27(29,30)31)10-20(28)9-17)25-34-13-18(14-35-25)24(33-5)36-37-32/h8-10,13-14,16,21-23H,6-7,11-12,15H2,1-5H3,(H-,32,33,36)/q-1/t21-,22+,23?.
What are the key properties of [(Z)-C-[2-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[(2S,6R)-2,6-diethyl-1-propan-2-yloxycarbonylpiperidin-4-yl]amino]pyrimidin-5-yl]-N-diazenylcarbonimidoyl]-methylazanide?
[(Z)-C-[2-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[(2S,6R)-2,6-diethyl-1-propan-2-yloxycarbonylpiperidin-4-yl]amino]pyrimidin-5-yl]-N-diazenylcarbonimidoyl]-methylazanide has a molecular weight of 596.08 g/mol, XLogP of 7.42, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-C-[2-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[(2S,6R)-2,6-diethyl-1-propan-2-yloxycarbonylpiperidin-4-yl]amino]pyrimidin-5-yl]-N-diazenylcarbonimidoyl]-methylazanide is sourced from PubChem (CID 172916432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).