(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

C34H46F3N5O3 — CID 143284862

IUPAC(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
SMILESCOCC(C1=CC=C(C(F)(F)F)CC1)N1CCN(C2(C)CCN(C(=O)c3c(C)nn(OCc4ccccc4)c3C)CC2)C[C@@H]1C
InChIInChI=1S/C34H46F3N5O3/c1-24-21-40(19-20-41(24)30(23-44-5)28-11-13-29(14-12-28)34(35,36)37)33(4)15-17-39(18-16-33)32(43)31-25(2)38-42(26(31)3)45-22-27-9-7-6-8-10-27/h6-11,13,24,30H,12,14-23H2,1-5H3/t24-,30?/m0/s1
InChIKeySDTADSWVRGYYQC-YJJLJQPASA-N
MW629.77 g/mol
LogP5.35
Rot. Bonds9

About (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

(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 (PubChem CID 143284862) has the molecular formula C34H46F3N5O3 and a molecular weight of 629.77 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID143284862
Molecular FormulaC34H46F3N5O3
Molecular Weight629.77 g/mol
Exact Mass629.36
IUPAC Name(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
SMILESCOCC(C1=CC=C(C(F)(F)F)CC1)N1CCN(C2(C)CCN(C(=O)c3c(C)nn(OCc4ccccc4)c3C)CC2)C[C@@H]1C
InChIInChI=1S/C34H46F3N5O3/c1-24-21-40(19-20-41(24)30(23-44-5)28-11-13-29(14-12-28)34(35,36)37)33(4)15-17-39(18-16-33)32(43)31-25(2)38-42(26(31)3)45-22-27-9-7-6-8-10-27/h6-11,13,24,30H,12,14-23H2,1-5H3/t24-,30?/m0/s1
InChIKeySDTADSWVRGYYQC-YJJLJQPASA-N
XLogP5.35
TPSA63.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.77
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(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
[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-[(3S)-4-benzhydryl-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone
CID 10163740
3,5-dimethyl-1-phenylmethoxypyrazole-4-carboxylic acid;ethane
CID 143284338
(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
4-[(1S)-1-[(2S)-4-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylethyl]-N,N-dimethylpiperidine-1-sulfonamide
CID 10189372
(4,6-dimethylpyrimidin-5-yl)-[4-[(3S)-4-[(R)-(1-ethylsulfonylpiperidin-4-yl)-phenylmethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone
CID 10121394
(4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methyl-4-[(R)-phenyl(piperidin-3-yl)methyl]piperazin-1-yl]piperidin-1-yl]methanone
CID 10413811
(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-methyl-4-[(3S)-3-methyl-4-[(S)-(1-methylsulfonylpiperidin-4-yl)-phenylmethyl]piperazin-1-yl]piperidin-1-yl]methanone
CID 122408954
[4-[(3S)-4-[(R)-(1-cyclopropylsulfonylpiperidin-4-yl)-phenylmethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone
CID 10145558
(2,6-dimethylphenyl)-[4-methyl-4-[3-methyl-4-(1-pyridin-4-ylethyl)piperazin-1-yl]piperidin-1-yl]methanone
CID 21336262

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COCC(C1=CC=C(C(F)(F)F)CC1)N1CCN(C2(C)CCN(C(=O)c3c(C)nn(OCc4ccccc4)c3C)CC2)C[C@@H]1C.
What is the InChIKey of (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?
The InChIKey is SDTADSWVRGYYQC-YJJLJQPASA-N. The full InChI is InChI=1S/C34H46F3N5O3/c1-24-21-40(19-20-41(24)30(23-44-5)28-11-13-29(14-12-28)34(35,36)37)33(4)15-17-39(18-16-33)32(43)31-25(2)38-42(26(31)3)45-22-27-9-7-6-8-10-27/h6-11,13,24,30H,12,14-23H2,1-5H3/t24-,30?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 629.77 g/mol, XLogP of 5.35, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 143284862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).