1-[[6-[(3S)-4-[1-(4-bromobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-5-chloro-3-pyridinyl]methyl]-3-(2,2,2-trifluoroethyl)urea;molecular hydrogen

C27H37BrClF3N6O2 — CID 159399375

IUPAC1-[[6-[(3S)-4-[1-(4-bromobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-5-chloro-3-pyridinyl]methyl]-3-(2,2,2-trifluoroethyl)urea;molecular hydrogen
SMILESCC[C@H]1CN(c2ncc(CNC(=O)NCC(F)(F)F)cc2Cl)CCN1C1CCN(C(=O)c2ccc(Br)cc2)CC1.[H][H].[H][H]
InChIInChI=1S/C27H33BrClF3N6O2.2H2/c1-2-21-16-37(24-23(29)13-18(14-33-24)15-34-26(40)35-17-27(30,31)32)11-12-38(21)22-7-9-36(10-8-22)25(39)19-3-5-20(28)6-4-19;;/h3-6,13-14,21-22H,2,7-12,15-17H2,1H3,(H2,34,35,40);2*1H/t21-;;/m0../s1
InChIKeyLNDJDCNMKQEJHS-FGJQBABTSA-N
MW649.98 g/mol
LogP5.56
Rot. Bonds7

About 1-[[6-[(3S)-4-[1-(4-bromobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-5-chloro-3-pyridinyl]methyl]-3-(2,2,2-trifluoroethyl)urea;molecular hydrogen

1-[[6-[(3S)-4-[1-(4-bromobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-5-chloro-3-pyridinyl]methyl]-3-(2,2,2-trifluoroethyl)urea;molecular hydrogen (PubChem CID 159399375) has the molecular formula C27H37BrClF3N6O2 and a molecular weight of 649.98 g/mol. Its IUPAC name is 1-[[6-[(3S)-4-[1-(4-bromobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-5-chloro-3-pyridinyl]methyl]-3-(2,2,2-trifluoroethyl)urea;molecular hydrogen.

Molecular Properties

Compound Name1-[[6-[(3S)-4-[1-(4-bromobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-5-chloro-3-pyridinyl]methyl]-3-(2,2,2-trifluoroethyl)urea;molecular hydrogen
PubChem CID159399375
Molecular FormulaC27H37BrClF3N6O2
Molecular Weight649.98 g/mol
Exact Mass648.18
IUPAC Name1-[[6-[(3S)-4-[1-(4-bromobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-5-chloro-3-pyridinyl]methyl]-3-(2,2,2-trifluoroethyl)urea;molecular hydrogen
SMILESCC[C@H]1CN(c2ncc(CNC(=O)NCC(F)(F)F)cc2Cl)CCN1C1CCN(C(=O)c2ccc(Br)cc2)CC1.[H][H].[H][H]
InChIInChI=1S/C27H33BrClF3N6O2.2H2/c1-2-21-16-37(24-23(29)13-18(14-33-24)15-34-26(40)35-17-27(30,31)32)11-12-38(21)22-7-9-36(10-8-22)25(39)19-3-5-20(28)6-4-19;;/h3-6,13-14,21-22H,2,7-12,15-17H2,1H3,(H2,34,35,40);2*1H/t21-;;/m0../s1
InChIKeyLNDJDCNMKQEJHS-FGJQBABTSA-N
XLogP5.56
TPSA80.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.98
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[[6-[(3S)-4-[1-(4-bromobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-5-chloro-3-pyridinyl]methyl]-3-(2,2,2-trifluoroethyl)urea;molecular hydrogen with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-bromophenyl)-[4-[(2S)-4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methanone
CID 59427695
1-tert-butyl-3-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl]urea
CID 59427570
[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methanamine;1-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl]-3-ethylurea
CID 159033098
1-[[6-[(3S)-4-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-4-yl]-3-propylpiperazin-1-yl]-5-chloro-3-pyridinyl]methyl]-3-cyclopropylurea
CID 163569307
4-[4-[(2S)-4-[3-chloro-5-[1-(4-cyanobenzoyl)imidazolidin-2-yl]-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidine-1-carbonyl]benzonitrile
CID 143279144
(4-chlorophenyl)-[4-[(2S)-2-ethyl-4-[5-(1H-1,2,4-triazol-5-yl)-3-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]methanone
CID 58768037
[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-pyrrol-1-ylphenyl)methanone
CID 11854448
[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-[4-(2,5-dimethylpyrrol-1-yl)phenyl]methanone
CID 59772552
[4-[(2S)-4-[3-chloro-5-(4,5-dihydro-1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone
CID 11856039
5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-propan-2-ylpyridine-3-carboxamide;molecular hydrogen
CID 161221227
(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethyl-1-[1-[4-[3-methyl-3-(sulfamoylamino)but-1-ynyl]benzoyl]piperidin-4-yl]piperazine
CID 59772545
(4-chlorophenyl)-[4-[2-ethyl-4-[3-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)pyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]methanone
CID 73173216

Frequently Asked Questions

What is the IUPAC name of 1-[[6-[(3S)-4-[1-(4-bromobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-5-chloro-3-pyridinyl]methyl]-3-(2,2,2-trifluoroethyl)urea;molecular hydrogen?
The IUPAC name of 1-[[6-[(3S)-4-[1-(4-bromobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-5-chloro-3-pyridinyl]methyl]-3-(2,2,2-trifluoroethyl)urea;molecular hydrogen (CID 159399375) is 1-[[6-[(3S)-4-[1-(4-bromobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-5-chloro-3-pyridinyl]methyl]-3-(2,2,2-trifluoroethyl)urea;molecular hydrogen.
What is the SMILES notation for 1-[[6-[(3S)-4-[1-(4-bromobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-5-chloro-3-pyridinyl]methyl]-3-(2,2,2-trifluoroethyl)urea;molecular hydrogen?
The canonical SMILES for 1-[[6-[(3S)-4-[1-(4-bromobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-5-chloro-3-pyridinyl]methyl]-3-(2,2,2-trifluoroethyl)urea;molecular hydrogen is CC[C@H]1CN(c2ncc(CNC(=O)NCC(F)(F)F)cc2Cl)CCN1C1CCN(C(=O)c2ccc(Br)cc2)CC1.[H][H].[H][H].
What is the InChIKey of 1-[[6-[(3S)-4-[1-(4-bromobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-5-chloro-3-pyridinyl]methyl]-3-(2,2,2-trifluoroethyl)urea;molecular hydrogen?
The InChIKey is LNDJDCNMKQEJHS-FGJQBABTSA-N. The full InChI is InChI=1S/C27H33BrClF3N6O2.2H2/c1-2-21-16-37(24-23(29)13-18(14-33-24)15-34-26(40)35-17-27(30,31)32)11-12-38(21)22-7-9-36(10-8-22)25(39)19-3-5-20(28)6-4-19;;/h3-6,13-14,21-22H,2,7-12,15-17H2,1H3,(H2,34,35,40);2*1H/t21-;;/m0../s1.
What are the key properties of 1-[[6-[(3S)-4-[1-(4-bromobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-5-chloro-3-pyridinyl]methyl]-3-(2,2,2-trifluoroethyl)urea;molecular hydrogen?
1-[[6-[(3S)-4-[1-(4-bromobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-5-chloro-3-pyridinyl]methyl]-3-(2,2,2-trifluoroethyl)urea;molecular hydrogen has a molecular weight of 649.98 g/mol, XLogP of 5.56, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-[(3S)-4-[1-(4-bromobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-5-chloro-3-pyridinyl]methyl]-3-(2,2,2-trifluoroethyl)urea;molecular hydrogen is sourced from PubChem (CID 159399375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).