N-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-N-[(2S)-2,6-diethyl-1-prop-1-en-2-ylpiperidin-4-yl]pyrimidin-2-amine

C24H30ClF3N4 — CID 143612405

IUPACN-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-N-[(2S)-2,6-diethyl-1-prop-1-en-2-ylpiperidin-4-yl]pyrimidin-2-amine
SMILESC=C(C)N1C(CC)CC(N(Cc2cc(Cl)cc(C(F)(F)F)c2)c2ncccn2)C[C@@H]1CC
InChIInChI=1S/C24H30ClF3N4/c1-5-20-13-22(14-21(6-2)32(20)16(3)4)31(23-29-8-7-9-30-23)15-17-10-18(24(26,27)28)12-19(25)11-17/h7-12,20-22H,3,5-6,13-15H2,1-2,4H3/t20-,21?,22?/m0/s1
InChIKeyZAOTUGHAEWAKLK-HWELCPFYSA-N
MW466.98 g/mol
LogP6.71
Rot. Bonds7

About N-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-N-[(2S)-2,6-diethyl-1-prop-1-en-2-ylpiperidin-4-yl]pyrimidin-2-amine

N-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-N-[(2S)-2,6-diethyl-1-prop-1-en-2-ylpiperidin-4-yl]pyrimidin-2-amine (PubChem CID 143612405) has the molecular formula C24H30ClF3N4 and a molecular weight of 466.98 g/mol. Its IUPAC name is N-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-N-[(2S)-2,6-diethyl-1-prop-1-en-2-ylpiperidin-4-yl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-N-[(2S)-2,6-diethyl-1-prop-1-en-2-ylpiperidin-4-yl]pyrimidin-2-amine
PubChem CID143612405
Molecular FormulaC24H30ClF3N4
Molecular Weight466.98 g/mol
Exact Mass466.21
IUPAC NameN-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-N-[(2S)-2,6-diethyl-1-prop-1-en-2-ylpiperidin-4-yl]pyrimidin-2-amine
SMILESC=C(C)N1C(CC)CC(N(Cc2cc(Cl)cc(C(F)(F)F)c2)c2ncccn2)C[C@@H]1CC
InChIInChI=1S/C24H30ClF3N4/c1-5-20-13-22(14-21(6-2)32(20)16(3)4)31(23-29-8-7-9-30-23)15-17-10-18(24(26,27)28)12-19(25)11-17/h7-12,20-22H,3,5-6,13-15H2,1-2,4H3/t20-,21?,22?/m0/s1
InChIKeyZAOTUGHAEWAKLK-HWELCPFYSA-N
XLogP6.71
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.98
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

propan-2-yl 4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-(5-imidazol-1-ylpyrimidin-2-yl)amino]-2,6-diethylpiperidine-1-carboxylate
CID 74081722
propan-2-yl 2-benzyl-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-(5-hydroxypyrimidin-2-yl)amino]-6-ethylpiperidine-1-carboxylate
CID 68851071
[(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
[(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
CID 88537964
CID 88537964
2-[(2-benzyl-6-ethylpiperidin-4-yl)-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-ol
CID 151091940
4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]-2-ethylpiperidine-1-carboxylic acid
CID 151361033
[(2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2,6-diethylpiperidin-1-yl]-cyclohexylmethanone
CID 134485149
[(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
[2-[[(4S)-2-benzyl-6-ethyl-1-methylpiperidin-4-yl]-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]-1,3-oxazol-4-yl]methanol
CID 143612455
tert-butyl (2R,4R)-2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]-6-ethylpiperidine-1-carboxylate
CID 87151963
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

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-N-[(2S)-2,6-diethyl-1-prop-1-en-2-ylpiperidin-4-yl]pyrimidin-2-amine?
The IUPAC name of 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) is N-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-N-[(2S)-2,6-diethyl-1-prop-1-en-2-ylpiperidin-4-yl]pyrimidin-2-amine.
What is the SMILES notation for N-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-N-[(2S)-2,6-diethyl-1-prop-1-en-2-ylpiperidin-4-yl]pyrimidin-2-amine?
The canonical SMILES for N-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-N-[(2S)-2,6-diethyl-1-prop-1-en-2-ylpiperidin-4-yl]pyrimidin-2-amine is C=C(C)N1C(CC)CC(N(Cc2cc(Cl)cc(C(F)(F)F)c2)c2ncccn2)C[C@@H]1CC.
What is the InChIKey of N-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-N-[(2S)-2,6-diethyl-1-prop-1-en-2-ylpiperidin-4-yl]pyrimidin-2-amine?
The InChIKey is ZAOTUGHAEWAKLK-HWELCPFYSA-N. The full InChI is InChI=1S/C24H30ClF3N4/c1-5-20-13-22(14-21(6-2)32(20)16(3)4)31(23-29-8-7-9-30-23)15-17-10-18(24(26,27)28)12-19(25)11-17/h7-12,20-22H,3,5-6,13-15H2,1-2,4H3/t20-,21?,22?/m0/s1.
What are the key properties of N-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-N-[(2S)-2,6-diethyl-1-prop-1-en-2-ylpiperidin-4-yl]pyrimidin-2-amine?
N-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-N-[(2S)-2,6-diethyl-1-prop-1-en-2-ylpiperidin-4-yl]pyrimidin-2-amine has a molecular weight of 466.98 g/mol, XLogP of 6.71, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-N-[(2S)-2,6-diethyl-1-prop-1-en-2-ylpiperidin-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 143612405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).