N-cyclohexyl-N-methyl-N'-(pyridin-3-ylmethyl)-N'-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]propane-1,3-diamine

C32H37F3N4 — CID 163299405

IUPACN-cyclohexyl-N-methyl-N'-(pyridin-3-ylmethyl)-N'-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]propane-1,3-diamine
SMILESCN(CCCN(Cc1cccnc1)Cc1cn(-c2cccc(C(F)(F)F)c2)c2ccccc12)C1CCCCC1
InChIInChI=1S/C32H37F3N4/c1-37(28-12-3-2-4-13-28)18-9-19-38(22-25-10-8-17-36-21-25)23-26-24-39(31-16-6-5-15-30(26)31)29-14-7-11-27(20-29)32(33,34)35/h5-8,10-11,14-17,20-21,24,28H,2-4,9,12-13,18-19,22-23H2,1H3
InChIKeyKRZGWYHHKMMCSP-UHFFFAOYSA-N
MW534.67 g/mol
LogP7.70
Rot. Bonds10

About N-cyclohexyl-N-methyl-N'-(pyridin-3-ylmethyl)-N'-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]propane-1,3-diamine

N-cyclohexyl-N-methyl-N'-(pyridin-3-ylmethyl)-N'-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]propane-1,3-diamine (PubChem CID 163299405) has the molecular formula C32H37F3N4 and a molecular weight of 534.67 g/mol. Its IUPAC name is N-cyclohexyl-N-methyl-N'-(pyridin-3-ylmethyl)-N'-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]propane-1,3-diamine.

Molecular Properties

Compound NameN-cyclohexyl-N-methyl-N'-(pyridin-3-ylmethyl)-N'-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]propane-1,3-diamine
PubChem CID163299405
Molecular FormulaC32H37F3N4
Molecular Weight534.67 g/mol
Exact Mass534.30
IUPAC NameN-cyclohexyl-N-methyl-N'-(pyridin-3-ylmethyl)-N'-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]propane-1,3-diamine
SMILESCN(CCCN(Cc1cccnc1)Cc1cn(-c2cccc(C(F)(F)F)c2)c2ccccc12)C1CCCCC1
InChIInChI=1S/C32H37F3N4/c1-37(28-12-3-2-4-13-28)18-9-19-38(22-25-10-8-17-36-21-25)23-26-24-39(31-16-6-5-15-30(26)31)29-14-7-11-27(20-29)32(33,34)35/h5-8,10-11,14-17,20-21,24,28H,2-4,9,12-13,18-19,22-23H2,1H3
InChIKeyKRZGWYHHKMMCSP-UHFFFAOYSA-N
XLogP7.70
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.67
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-nitrophenyl)sulfanyl-N'-(pyridin-3-ylmethyl)-N'-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]propane-1,3-diamine
CID 163299222
1-(1-cyclohexylpiperidin-3-yl)-N-[[1-(3-methylphenyl)indol-3-yl]methyl]-N-(pyridin-3-ylmethyl)methanamine
CID 167070521
N-cyclohexyl-N'-[(2-fluoro-3-pyridinyl)methyl]-N-methyl-N'-[(1-pyrrolidin-1-ylsulfonylindol-3-yl)methyl]butane-1,4-diamine
CID 170541769
N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
CID 166010595
N'-[[1-(benzenesulfonyl)indol-3-yl]methyl]-N-cyclohexyl-N-ethyl-N'-[(2-fluoro-3-pyridinyl)methyl]butane-1,4-diamine
CID 163299264
N'-[(1-cyclohexylpyrazol-4-yl)methyl]-N,N-dimethyl-N'-(pyridin-3-ylmethyl)ethane-1,2-diamine
CID 46961456
N'-cyclohexyl-N'-(pyridin-3-ylmethyl)ethane-1,2-diamine
CID 55242009
N-octyl-N-[[3-(trifluoromethyl)phenyl]methyl]octan-1-amine
CID 6426222
N-cyclohexyl-N'-[(6-fluoro-2-pyridinyl)methyl]-N'-(1H-indol-3-ylmethyl)-N-methylpentane-1,5-diamine
CID 167070651
N'-[[1-(benzenesulfonyl)indol-3-yl]methyl]-N-cyclohexyl-N'-(pyridin-4-ylmethyl)pentane-1,5-diamine
CID 163299434
3-indol-1-yl-1-[3-(trifluoromethyl)phenyl]indole
CID 175965802
1-[3-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxylic acid
CID 118331390

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-N-methyl-N'-(pyridin-3-ylmethyl)-N'-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]propane-1,3-diamine?
The IUPAC name of N-cyclohexyl-N-methyl-N'-(pyridin-3-ylmethyl)-N'-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]propane-1,3-diamine (CID 163299405) is N-cyclohexyl-N-methyl-N'-(pyridin-3-ylmethyl)-N'-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]propane-1,3-diamine.
What is the SMILES notation for N-cyclohexyl-N-methyl-N'-(pyridin-3-ylmethyl)-N'-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]propane-1,3-diamine?
The canonical SMILES for N-cyclohexyl-N-methyl-N'-(pyridin-3-ylmethyl)-N'-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]propane-1,3-diamine is CN(CCCN(Cc1cccnc1)Cc1cn(-c2cccc(C(F)(F)F)c2)c2ccccc12)C1CCCCC1.
What is the InChIKey of N-cyclohexyl-N-methyl-N'-(pyridin-3-ylmethyl)-N'-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]propane-1,3-diamine?
The InChIKey is KRZGWYHHKMMCSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F3N4/c1-37(28-12-3-2-4-13-28)18-9-19-38(22-25-10-8-17-36-21-25)23-26-24-39(31-16-6-5-15-30(26)31)29-14-7-11-27(20-29)32(33,34)35/h5-8,10-11,14-17,20-21,24,28H,2-4,9,12-13,18-19,22-23H2,1H3.
What are the key properties of N-cyclohexyl-N-methyl-N'-(pyridin-3-ylmethyl)-N'-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]propane-1,3-diamine?
N-cyclohexyl-N-methyl-N'-(pyridin-3-ylmethyl)-N'-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]propane-1,3-diamine has a molecular weight of 534.67 g/mol, XLogP of 7.70, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-N-methyl-N'-(pyridin-3-ylmethyl)-N'-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]propane-1,3-diamine is sourced from PubChem (CID 163299405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).