trans-(1S,3R)-3-N-[4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1-methyl-1-N-[(5-nitro-2-pyridinyl)methyl]cyclohexane-1,3-diamine

C26H26F3N7O2 — CID 118425312

IUPACtrans-(1S,3R)-3-N-[4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1-methyl-1-N-[(5-nitro-2-pyridinyl)methyl]cyclohexane-1,3-diamine
SMILESC[C@]1(NCc2ccc([N+](=O)[O-])cn2)CCC[C@@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4ccccc34)n2)C1
InChIInChI=1S/C26H26F3N7O2/c1-25(33-12-17-8-9-18(13-30-17)36(37)38)10-4-5-16(11-25)34-24-32-15-21(26(27,28)29)23(35-24)20-14-31-22-7-3-2-6-19(20)22/h2-3,6-9,13-16,31,33H,4-5,10-12H2,1H3,(H,32,34,35)/t16-,25+/m1/s1
InChIKeyPFPLFINZCQSGDF-CPJLOUKISA-N
MW525.54 g/mol
LogP5.85
Rot. Bonds7

About trans-(1S,3R)-3-N-[4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1-methyl-1-N-[(5-nitro-2-pyridinyl)methyl]cyclohexane-1,3-diamine

trans-(1S,3R)-3-N-[4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1-methyl-1-N-[(5-nitro-2-pyridinyl)methyl]cyclohexane-1,3-diamine (PubChem CID 118425312) has the molecular formula C26H26F3N7O2 and a molecular weight of 525.54 g/mol. Its IUPAC name is trans-(1S,3R)-3-N-[4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1-methyl-1-N-[(5-nitro-2-pyridinyl)methyl]cyclohexane-1,3-diamine.

Molecular Properties

Compound Nametrans-(1S,3R)-3-N-[4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1-methyl-1-N-[(5-nitro-2-pyridinyl)methyl]cyclohexane-1,3-diamine
PubChem CID118425312
Molecular FormulaC26H26F3N7O2
Molecular Weight525.54 g/mol
Exact Mass525.21
IUPAC Nametrans-(1S,3R)-3-N-[4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1-methyl-1-N-[(5-nitro-2-pyridinyl)methyl]cyclohexane-1,3-diamine
SMILESC[C@]1(NCc2ccc([N+](=O)[O-])cn2)CCC[C@@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4ccccc34)n2)C1
InChIInChI=1S/C26H26F3N7O2/c1-25(33-12-17-8-9-18(13-30-17)36(37)38)10-4-5-16(11-25)34-24-32-15-21(26(27,28)29)23(35-24)20-14-31-22-7-3-2-6-19(20)22/h2-3,6-9,13-16,31,33H,4-5,10-12H2,1H3,(H,32,34,35)/t16-,25+/m1/s1
InChIKeyPFPLFINZCQSGDF-CPJLOUKISA-N
XLogP5.85
TPSA121.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.54
LogP ≤ 55.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3R)-3-N-[4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1-methyl-1-N-[(5-nitro-2-pyridinyl)methyl]cyclohexane-1,3-diamine?
The IUPAC name of trans-(1S,3R)-3-N-[4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1-methyl-1-N-[(5-nitro-2-pyridinyl)methyl]cyclohexane-1,3-diamine (CID 118425312) is trans-(1S,3R)-3-N-[4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1-methyl-1-N-[(5-nitro-2-pyridinyl)methyl]cyclohexane-1,3-diamine.
What is the SMILES notation for trans-(1S,3R)-3-N-[4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1-methyl-1-N-[(5-nitro-2-pyridinyl)methyl]cyclohexane-1,3-diamine?
The canonical SMILES for trans-(1S,3R)-3-N-[4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1-methyl-1-N-[(5-nitro-2-pyridinyl)methyl]cyclohexane-1,3-diamine is C[C@]1(NCc2ccc([N+](=O)[O-])cn2)CCC[C@@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4ccccc34)n2)C1.
What is the InChIKey of trans-(1S,3R)-3-N-[4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1-methyl-1-N-[(5-nitro-2-pyridinyl)methyl]cyclohexane-1,3-diamine?
The InChIKey is PFPLFINZCQSGDF-CPJLOUKISA-N. The full InChI is InChI=1S/C26H26F3N7O2/c1-25(33-12-17-8-9-18(13-30-17)36(37)38)10-4-5-16(11-25)34-24-32-15-21(26(27,28)29)23(35-24)20-14-31-22-7-3-2-6-19(20)22/h2-3,6-9,13-16,31,33H,4-5,10-12H2,1H3,(H,32,34,35)/t16-,25+/m1/s1.
What are the key properties of trans-(1S,3R)-3-N-[4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1-methyl-1-N-[(5-nitro-2-pyridinyl)methyl]cyclohexane-1,3-diamine?
trans-(1S,3R)-3-N-[4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1-methyl-1-N-[(5-nitro-2-pyridinyl)methyl]cyclohexane-1,3-diamine has a molecular weight of 525.54 g/mol, XLogP of 5.85, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3R)-3-N-[4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1-methyl-1-N-[(5-nitro-2-pyridinyl)methyl]cyclohexane-1,3-diamine is sourced from PubChem (CID 118425312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).