1-benzyl-1-[1-[1H-imidazol-5-yl-[4-methyl-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-pyridazin-4-ylurea

C29H30F3N7O — CID 91602995

IUPAC1-benzyl-1-[1-[1H-imidazol-5-yl-[4-methyl-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-pyridazin-4-ylurea
SMILESCc1ccc(C(c2cnc[nH]2)N2CCC(N(Cc3ccccc3)C(=O)Nc3ccnnc3)CC2)cc1C(F)(F)F
InChIInChI=1S/C29H30F3N7O/c1-20-7-8-22(15-25(20)29(30,31)32)27(26-17-33-19-34-26)38-13-10-24(11-14-38)39(18-21-5-3-2-4-6-21)28(40)37-23-9-12-35-36-16-23/h2-9,12,15-17,19,24,27H,10-11,13-14,18H2,1H3,(H,33,34)(H,35,37,40)
InChIKeyIHGSSBWYTBCCLH-UHFFFAOYSA-N
MW549.60 g/mol
LogP5.82
Rot. Bonds7

About 1-benzyl-1-[1-[1H-imidazol-5-yl-[4-methyl-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-pyridazin-4-ylurea

1-benzyl-1-[1-[1H-imidazol-5-yl-[4-methyl-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-pyridazin-4-ylurea (PubChem CID 91602995) has the molecular formula C29H30F3N7O and a molecular weight of 549.60 g/mol. Its IUPAC name is 1-benzyl-1-[1-[1H-imidazol-5-yl-[4-methyl-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-pyridazin-4-ylurea.

Molecular Properties

Compound Name1-benzyl-1-[1-[1H-imidazol-5-yl-[4-methyl-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-pyridazin-4-ylurea
PubChem CID91602995
Molecular FormulaC29H30F3N7O
Molecular Weight549.60 g/mol
Exact Mass549.25
IUPAC Name1-benzyl-1-[1-[1H-imidazol-5-yl-[4-methyl-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-pyridazin-4-ylurea
SMILESCc1ccc(C(c2cnc[nH]2)N2CCC(N(Cc3ccccc3)C(=O)Nc3ccnnc3)CC2)cc1C(F)(F)F
InChIInChI=1S/C29H30F3N7O/c1-20-7-8-22(15-25(20)29(30,31)32)27(26-17-33-19-34-26)38-13-10-24(11-14-38)39(18-21-5-3-2-4-6-21)28(40)37-23-9-12-35-36-16-23/h2-9,12,15-17,19,24,27H,10-11,13-14,18H2,1H3,(H,33,34)(H,35,37,40)
InChIKeyIHGSSBWYTBCCLH-UHFFFAOYSA-N
XLogP5.82
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.60
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Tegobuvir
CID 23649154
4-[5-[2-(1-phenyl-ethylamino)-pyrimidin-4-yl]-1-methyl-4-(3-trifluoromethylphenyl)-1H-imidazol-2-yl]-piperidine
CID 447721
4-(1-{1-[2-(dimethylamino)ethyl]piperidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-5-yl)-N-(3,5-dimethylphenyl)pyrimidin-2-amine
CID 154701104
{4-[3-Methyl-2-piperidin-4-yl-5-(3-trifluoromethyl-phenyl)-3H-imidazol-4-yl]-pyrimidin-2-yl}-((R)-1-phenyl-ethyl)-amine
CID 656907
((S)-1-Phenyl-ethyl)-{4-[2-piperidin-4-yl-5-(3-trifluoromethyl-phenyl)-3H-imidazol-4-yl]-pyrimidin-2-yl}-amine
CID 10323382
((R)-1-Phenyl-ethyl)-{4-[2-piperidin-4-yl-5-(3-trifluoromethyl-phenyl)-3H-imidazol-4-yl]-pyrimidin-2-yl}-amine
CID 10601190
1-[[4-[2-[[1-(2-Hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-4-(2-methylpropyl)piperazin-2-one
CID 118139347
3-tert-butyl-N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]pyrrolidine-1-carboxamide
CID 118139435
N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-ylpyrrolidine-1-carboxamide
CID 118139808
N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide
CID 122639041
(R)-1-(tert-butyl)-N-(8-(2-((1-methyl-1H-pyrazol-4-yl)amino)pyrimidin-4-yl)-2-(2,2,2-trifluoroethyl)-2,3,4,5-tetrahydro-1H-benzo[c]azepin-5-yl)-1H-1,2,3-triazole-4-carboxamide
CID 135356368
CID 140749041
CID 140749041

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-[1-[1H-imidazol-5-yl-[4-methyl-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-pyridazin-4-ylurea?
The IUPAC name of 1-benzyl-1-[1-[1H-imidazol-5-yl-[4-methyl-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-pyridazin-4-ylurea (CID 91602995) is 1-benzyl-1-[1-[1H-imidazol-5-yl-[4-methyl-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-pyridazin-4-ylurea.
What is the SMILES notation for 1-benzyl-1-[1-[1H-imidazol-5-yl-[4-methyl-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-pyridazin-4-ylurea?
The canonical SMILES for 1-benzyl-1-[1-[1H-imidazol-5-yl-[4-methyl-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-pyridazin-4-ylurea is Cc1ccc(C(c2cnc[nH]2)N2CCC(N(Cc3ccccc3)C(=O)Nc3ccnnc3)CC2)cc1C(F)(F)F.
What is the InChIKey of 1-benzyl-1-[1-[1H-imidazol-5-yl-[4-methyl-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-pyridazin-4-ylurea?
The InChIKey is IHGSSBWYTBCCLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N7O/c1-20-7-8-22(15-25(20)29(30,31)32)27(26-17-33-19-34-26)38-13-10-24(11-14-38)39(18-21-5-3-2-4-6-21)28(40)37-23-9-12-35-36-16-23/h2-9,12,15-17,19,24,27H,10-11,13-14,18H2,1H3,(H,33,34)(H,35,37,40).
What are the key properties of 1-benzyl-1-[1-[1H-imidazol-5-yl-[4-methyl-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-pyridazin-4-ylurea?
1-benzyl-1-[1-[1H-imidazol-5-yl-[4-methyl-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-pyridazin-4-ylurea has a molecular weight of 549.60 g/mol, XLogP of 5.82, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-[1-[1H-imidazol-5-yl-[4-methyl-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-pyridazin-4-ylurea is sourced from PubChem (CID 91602995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).