N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1-[(3R)-1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methanamine

C21H29F3N4 — CID 29022538

IUPACN-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1-[(3R)-1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methanamine
SMILESCN(Cc1cnn(C)c1)C[C@H]1CCCN(CCc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C21H29F3N4/c1-26(14-19-12-25-27(2)15-19)13-18-6-4-9-28(16-18)10-8-17-5-3-7-20(11-17)21(22,23)24/h3,5,7,11-12,15,18H,4,6,8-10,13-14,16H2,1-2H3/t18-/m1/s1
InChIKeyFDBZHGXIESWZGH-GOSISDBHSA-N
MW394.49 g/mol
LogP3.83
Rot. Bonds7

About N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1-[(3R)-1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methanamine

N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1-[(3R)-1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methanamine (PubChem CID 29022538) has the molecular formula C21H29F3N4 and a molecular weight of 394.49 g/mol. Its IUPAC name is N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1-[(3R)-1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methanamine.

Molecular Properties

Compound NameN-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1-[(3R)-1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methanamine
PubChem CID29022538
Molecular FormulaC21H29F3N4
Molecular Weight394.49 g/mol
Exact Mass394.23
IUPAC NameN-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1-[(3R)-1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methanamine
SMILESCN(Cc1cnn(C)c1)C[C@H]1CCCN(CCc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C21H29F3N4/c1-26(14-19-12-25-27(2)15-19)13-18-6-4-9-28(16-18)10-8-17-5-3-7-20(11-17)21(22,23)24/h3,5,7,11-12,15,18H,4,6,8-10,13-14,16H2,1-2H3/t18-/m1/s1
InChIKeyFDBZHGXIESWZGH-GOSISDBHSA-N
XLogP3.83
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-N-[(6-methyl-2-pyridinyl)methyl]-1-[(3R)-1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methanamine
CID 42462311
N,N-dimethyl-5-[[methyl-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]amino]methyl]-1,3-thiazol-2-amine
CID 45231315
2-[methyl-[[(3S)-1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]amino]acetic acid
CID 97268510
2-methoxy-4-[[methyl-[[(3S)-1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]amino]methyl]phenol
CID 25284204
2-hydroxy-N-methyl-N-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]acetamide
CID 72913282
N-methyl-N-[[(3S)-1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]cyclopentanecarboxamide
CID 42401637
2-(dimethylamino)-N-methyl-N-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]acetamide
CID 56718790
N-methyl-N-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]benzamide
CID 45210227
3-hydroxy-N-methyl-N-[[(3S)-1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]propanamide
CID 97281757
2,4-difluoro-N-methyl-N-[[(3R)-1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]benzamide
CID 42593796
N-methyl-N-[[(3R)-1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]thiophene-3-carboxamide
CID 26335690
N-methyl-3-(1-methylpyrazol-4-yl)-N-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]methyl]propanamide
CID 42342350

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1-[(3R)-1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methanamine?
The IUPAC name of N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1-[(3R)-1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methanamine (CID 29022538) is N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1-[(3R)-1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methanamine.
What is the SMILES notation for N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1-[(3R)-1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methanamine?
The canonical SMILES for N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1-[(3R)-1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methanamine is CN(Cc1cnn(C)c1)C[C@H]1CCCN(CCc2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1-[(3R)-1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methanamine?
The InChIKey is FDBZHGXIESWZGH-GOSISDBHSA-N. The full InChI is InChI=1S/C21H29F3N4/c1-26(14-19-12-25-27(2)15-19)13-18-6-4-9-28(16-18)10-8-17-5-3-7-20(11-17)21(22,23)24/h3,5,7,11-12,15,18H,4,6,8-10,13-14,16H2,1-2H3/t18-/m1/s1.
What are the key properties of N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1-[(3R)-1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methanamine?
N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1-[(3R)-1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methanamine has a molecular weight of 394.49 g/mol, XLogP of 3.83, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1-[(3R)-1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methanamine is sourced from PubChem (CID 29022538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).