N-(2-aminoethyl)-4-[1-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanamide;ethane;formaldehyde;N-methyl-2-[4-(trifluoromethyl)phenyl]ethanamine

C33H51F6N7O2 — CID 145433335

IUPACN-(2-aminoethyl)-4-[1-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanamide;ethane;formaldehyde;N-methyl-2-[4-(trifluoromethyl)phenyl]ethanamine
SMILESC=O.CC.CNCCc1ccc(C(F)(F)F)cc1.NCCNC(=O)CCCC1CCN(c2cc(N3CCCC3)nc(C(F)(F)F)n2)CC1
InChIInChI=1S/C20H31F3N6O.C10H12F3N.C2H6.CH2O/c21-20(22,23)19-26-16(28-10-1-2-11-28)14-17(27-19)29-12-6-15(7-13-29)4-3-5-18(30)25-9-8-24;1-14-7-6-8-2-4-9(5-3-8)10(11,12)13;2*1-2/h14-15H,1-13,24H2,(H,25,30);2-5,14H,6-7H2,1H3;1-2H3;1H2
InChIKeyWIPKASDTCKUKLY-UHFFFAOYSA-N
MW691.81 g/mol
LogP5.87
Rot. Bonds11

About N-(2-aminoethyl)-4-[1-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanamide;ethane;formaldehyde;N-methyl-2-[4-(trifluoromethyl)phenyl]ethanamine

N-(2-aminoethyl)-4-[1-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanamide;ethane;formaldehyde;N-methyl-2-[4-(trifluoromethyl)phenyl]ethanamine (PubChem CID 145433335) has the molecular formula C33H51F6N7O2 and a molecular weight of 691.81 g/mol. Its IUPAC name is N-(2-aminoethyl)-4-[1-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanamide;ethane;formaldehyde;N-methyl-2-[4-(trifluoromethyl)phenyl]ethanamine.

Molecular Properties

Compound NameN-(2-aminoethyl)-4-[1-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanamide;ethane;formaldehyde;N-methyl-2-[4-(trifluoromethyl)phenyl]ethanamine
PubChem CID145433335
Molecular FormulaC33H51F6N7O2
Molecular Weight691.81 g/mol
Exact Mass691.40
IUPAC NameN-(2-aminoethyl)-4-[1-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanamide;ethane;formaldehyde;N-methyl-2-[4-(trifluoromethyl)phenyl]ethanamine
SMILESC=O.CC.CNCCc1ccc(C(F)(F)F)cc1.NCCNC(=O)CCCC1CCN(c2cc(N3CCCC3)nc(C(F)(F)F)n2)CC1
InChIInChI=1S/C20H31F3N6O.C10H12F3N.C2H6.CH2O/c21-20(22,23)19-26-16(28-10-1-2-11-28)14-17(27-19)29-12-6-15(7-13-29)4-3-5-18(30)25-9-8-24;1-14-7-6-8-2-4-9(5-3-8)10(11,12)13;2*1-2/h14-15H,1-13,24H2,(H,25,30);2-5,14H,6-7H2,1H3;1-2H3;1H2
InChIKeyWIPKASDTCKUKLY-UHFFFAOYSA-N
XLogP5.87
TPSA116.48 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.81
LogP ≤ 55.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

(3R)-N-[2-(4-cyanophenyl)ethyl]-1-[6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 90654587
1-[2-methyl-6-(methylamino)-4-pyrimidinyl]-N-{[2-(trifluoromethyl)phenyl]methyl}-4-piperidinecarboxamide
CID 44188851
N-(4-(4-(2-(tert-Butyl)-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)butyl)-4-phenylcyclohexanecarboxamide
CID 73670899
(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide
CID 90654566
(3R)-N-[2-(4-cyanophenyl)ethyl]-1-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 90654586
N-benzyl-6-(4-(2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)hexanamide
CID 44409707
N-(4-(4-(2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)butyl)-3-phenylpropanamide
CID 44409908
(4R,5R)-5-amino-1-(6-pyrrolidin-1-ylpyrimidin-4-yl)-4-(2,4,5-trifluorophenyl)piperidin-2-one
CID 44421001
(4R,5R)-5-amino-1-[6-(diethylamino)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)piperidin-2-one
CID 44421003
(4R,5R)-5-amino-1-[6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)piperidin-2-one
CID 44421004
(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-2-carboxamide
CID 90654563
(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide
CID 90654564

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-4-[1-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanamide;ethane;formaldehyde;N-methyl-2-[4-(trifluoromethyl)phenyl]ethanamine?
The IUPAC name of N-(2-aminoethyl)-4-[1-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanamide;ethane;formaldehyde;N-methyl-2-[4-(trifluoromethyl)phenyl]ethanamine (CID 145433335) is N-(2-aminoethyl)-4-[1-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanamide;ethane;formaldehyde;N-methyl-2-[4-(trifluoromethyl)phenyl]ethanamine.
What is the SMILES notation for N-(2-aminoethyl)-4-[1-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanamide;ethane;formaldehyde;N-methyl-2-[4-(trifluoromethyl)phenyl]ethanamine?
The canonical SMILES for N-(2-aminoethyl)-4-[1-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanamide;ethane;formaldehyde;N-methyl-2-[4-(trifluoromethyl)phenyl]ethanamine is C=O.CC.CNCCc1ccc(C(F)(F)F)cc1.NCCNC(=O)CCCC1CCN(c2cc(N3CCCC3)nc(C(F)(F)F)n2)CC1.
What is the InChIKey of N-(2-aminoethyl)-4-[1-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanamide;ethane;formaldehyde;N-methyl-2-[4-(trifluoromethyl)phenyl]ethanamine?
The InChIKey is WIPKASDTCKUKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31F3N6O.C10H12F3N.C2H6.CH2O/c21-20(22,23)19-26-16(28-10-1-2-11-28)14-17(27-19)29-12-6-15(7-13-29)4-3-5-18(30)25-9-8-24;1-14-7-6-8-2-4-9(5-3-8)10(11,12)13;2*1-2/h14-15H,1-13,24H2,(H,25,30);2-5,14H,6-7H2,1H3;1-2H3;1H2.
What are the key properties of N-(2-aminoethyl)-4-[1-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanamide;ethane;formaldehyde;N-methyl-2-[4-(trifluoromethyl)phenyl]ethanamine?
N-(2-aminoethyl)-4-[1-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanamide;ethane;formaldehyde;N-methyl-2-[4-(trifluoromethyl)phenyl]ethanamine has a molecular weight of 691.81 g/mol, XLogP of 5.87, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-4-[1-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanamide;ethane;formaldehyde;N-methyl-2-[4-(trifluoromethyl)phenyl]ethanamine is sourced from PubChem (CID 145433335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).