(3,5-dimethyl-1-phenylmethoxypyrazol-4-yl)-[4-[4-[(1R)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperidin-1-yl]-4-methylpiperidin-1-yl]methanone

C35H45F3N4O3 — CID 11998013

IUPAC(3,5-dimethyl-1-phenylmethoxypyrazol-4-yl)-[4-[4-[(1R)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperidin-1-yl]-4-methylpiperidin-1-yl]methanone
SMILESCOC[C@@H](c1ccc(C(F)(F)F)cc1)C1CCN(C2(C)CCN(C(=O)c3c(C)nn(OCc4ccccc4)c3C)CC2)CC1C
InChIInChI=1S/C35H45F3N4O3/c1-24-21-41(18-15-30(24)31(23-44-5)28-11-13-29(14-12-28)35(36,37)38)34(4)16-19-40(20-17-34)33(43)32-25(2)39-42(26(32)3)45-22-27-9-7-6-8-10-27/h6-14,24,30-31H,15-23H2,1-5H3/t24?,30?,31-/m0/s1
InChIKeyJLPJURMTTPTTEI-ZDKODALBSA-N
MW626.76 g/mol
LogP6.53
Rot. Bonds9

About (3,5-dimethyl-1-phenylmethoxypyrazol-4-yl)-[4-[4-[(1R)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperidin-1-yl]-4-methylpiperidin-1-yl]methanone

(3,5-dimethyl-1-phenylmethoxypyrazol-4-yl)-[4-[4-[(1R)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperidin-1-yl]-4-methylpiperidin-1-yl]methanone (PubChem CID 11998013) has the molecular formula C35H45F3N4O3 and a molecular weight of 626.76 g/mol. Its IUPAC name is (3,5-dimethyl-1-phenylmethoxypyrazol-4-yl)-[4-[4-[(1R)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperidin-1-yl]-4-methylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name(3,5-dimethyl-1-phenylmethoxypyrazol-4-yl)-[4-[4-[(1R)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperidin-1-yl]-4-methylpiperidin-1-yl]methanone
PubChem CID11998013
Molecular FormulaC35H45F3N4O3
Molecular Weight626.76 g/mol
Exact Mass626.34
IUPAC Name(3,5-dimethyl-1-phenylmethoxypyrazol-4-yl)-[4-[4-[(1R)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperidin-1-yl]-4-methylpiperidin-1-yl]methanone
SMILESCOC[C@@H](c1ccc(C(F)(F)F)cc1)C1CCN(C2(C)CCN(C(=O)c3c(C)nn(OCc4ccccc4)c3C)CC2)CC1C
InChIInChI=1S/C35H45F3N4O3/c1-24-21-41(18-15-30(24)31(23-44-5)28-11-13-29(14-12-28)35(36,37)38)34(4)16-19-40(20-17-34)33(43)32-25(2)39-42(26(32)3)45-22-27-9-7-6-8-10-27/h6-14,24,30-31H,15-23H2,1-5H3/t24?,30?,31-/m0/s1
InChIKeyJLPJURMTTPTTEI-ZDKODALBSA-N
XLogP6.53
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.76
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3,5-dimethyl-1-phenylmethoxypyrazol-4-yl)-[4-[(3S)-4-[2-methoxy-1-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone
CID 143284862
[4-[(3S)-4-[(1R)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(2,4,6-trimethylpyrimidin-5-yl)methanone
CID 59824017
(4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3R)-3-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]piperidin-1-yl]methanone
CID 143284348
(4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]piperidin-1-yl]methanone
CID 10311881
3,5-dimethyl-1-phenylmethoxypyrazole-4-carboxylic acid;ethane
CID 143284338
(2,6-dimethylphenyl)-[4-methyl-4-[4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]piperidin-1-yl]methanone;methane
CID 159370628
(2,4-dimethyl-3-pyridinyl)-[4-methyl-4-[(3S)-3-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]methanone
CID 175262574
(2,6-dichloro-4-methylphenyl)-[4-methyl-4-[3-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]methanone
CID 21336251
(4,6-dimethylpyrimidin-5-yl)-[4-[4-[2-(3-fluorophenyl)-1-[4-(trifluoromethoxy)phenyl]ethyl]piperidin-1-yl]-4-methylpiperidin-1-yl]methanone
CID 59034580
[4-[4-(N-benzyl-3-chloroanilino)piperidin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone
CID 10280109
[4-[4-(N-benzyl-4-methylanilino)piperidin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone
CID 59732269
(2S)-2-[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]-2-hydroxy-1-morpholin-4-ylethanone
CID 11422320

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-1-phenylmethoxypyrazol-4-yl)-[4-[4-[(1R)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperidin-1-yl]-4-methylpiperidin-1-yl]methanone?
The IUPAC name of (3,5-dimethyl-1-phenylmethoxypyrazol-4-yl)-[4-[4-[(1R)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperidin-1-yl]-4-methylpiperidin-1-yl]methanone (CID 11998013) is (3,5-dimethyl-1-phenylmethoxypyrazol-4-yl)-[4-[4-[(1R)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperidin-1-yl]-4-methylpiperidin-1-yl]methanone.
What is the SMILES notation for (3,5-dimethyl-1-phenylmethoxypyrazol-4-yl)-[4-[4-[(1R)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperidin-1-yl]-4-methylpiperidin-1-yl]methanone?
The canonical SMILES for (3,5-dimethyl-1-phenylmethoxypyrazol-4-yl)-[4-[4-[(1R)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperidin-1-yl]-4-methylpiperidin-1-yl]methanone is COC[C@@H](c1ccc(C(F)(F)F)cc1)C1CCN(C2(C)CCN(C(=O)c3c(C)nn(OCc4ccccc4)c3C)CC2)CC1C.
What is the InChIKey of (3,5-dimethyl-1-phenylmethoxypyrazol-4-yl)-[4-[4-[(1R)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperidin-1-yl]-4-methylpiperidin-1-yl]methanone?
The InChIKey is JLPJURMTTPTTEI-ZDKODALBSA-N. The full InChI is InChI=1S/C35H45F3N4O3/c1-24-21-41(18-15-30(24)31(23-44-5)28-11-13-29(14-12-28)35(36,37)38)34(4)16-19-40(20-17-34)33(43)32-25(2)39-42(26(32)3)45-22-27-9-7-6-8-10-27/h6-14,24,30-31H,15-23H2,1-5H3/t24?,30?,31-/m0/s1.
What are the key properties of (3,5-dimethyl-1-phenylmethoxypyrazol-4-yl)-[4-[4-[(1R)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperidin-1-yl]-4-methylpiperidin-1-yl]methanone?
(3,5-dimethyl-1-phenylmethoxypyrazol-4-yl)-[4-[4-[(1R)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperidin-1-yl]-4-methylpiperidin-1-yl]methanone has a molecular weight of 626.76 g/mol, XLogP of 6.53, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-1-phenylmethoxypyrazol-4-yl)-[4-[4-[(1R)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperidin-1-yl]-4-methylpiperidin-1-yl]methanone is sourced from PubChem (CID 11998013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).