1-[(2R)-4-[(2S,3R,4S)-2-cyclohexa-2,4-dien-1-yl-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]-3-(3-piperazin-1-ylpropyl)urea

C30H44F3N5O — CID 71193641

IUPAC1-[(2R)-4-[(2S,3R,4S)-2-cyclohexa-2,4-dien-1-yl-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]-3-(3-piperazin-1-ylpropyl)urea
SMILESC[C@H](CC[C@@H]1[C@H](C)c2cc(C(F)(F)F)ccc2N[C@H]1C1C=CC=CC1)CNC(=O)NCCCN1CCNCC1
InChIInChI=1S/C30H44F3N5O/c1-21(20-36-29(39)35-13-6-16-38-17-14-34-15-18-38)9-11-25-22(2)26-19-24(30(31,32)33)10-12-27(26)37-28(25)23-7-4-3-5-8-23/h3-5,7,10,12,19,21-23,25,28,34,37H,6,8-9,11,13-18,20H2,1-2H3,(H2,35,36,39)/t21-,22+,23?,25-,28+/m1/s1
InChIKeyLNADOMMGPJNFQU-AOJMVOKSSA-N
MW547.71 g/mol
LogP5.36
Rot. Bonds10

About 1-[(2R)-4-[(2S,3R,4S)-2-cyclohexa-2,4-dien-1-yl-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]-3-(3-piperazin-1-ylpropyl)urea

1-[(2R)-4-[(2S,3R,4S)-2-cyclohexa-2,4-dien-1-yl-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]-3-(3-piperazin-1-ylpropyl)urea (PubChem CID 71193641) has the molecular formula C30H44F3N5O and a molecular weight of 547.71 g/mol. Its IUPAC name is 1-[(2R)-4-[(2S,3R,4S)-2-cyclohexa-2,4-dien-1-yl-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]-3-(3-piperazin-1-ylpropyl)urea.

Molecular Properties

Compound Name1-[(2R)-4-[(2S,3R,4S)-2-cyclohexa-2,4-dien-1-yl-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]-3-(3-piperazin-1-ylpropyl)urea
PubChem CID71193641
Molecular FormulaC30H44F3N5O
Molecular Weight547.71 g/mol
Exact Mass547.35
IUPAC Name1-[(2R)-4-[(2S,3R,4S)-2-cyclohexa-2,4-dien-1-yl-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]-3-(3-piperazin-1-ylpropyl)urea
SMILESC[C@H](CC[C@@H]1[C@H](C)c2cc(C(F)(F)F)ccc2N[C@H]1C1C=CC=CC1)CNC(=O)NCCCN1CCNCC1
InChIInChI=1S/C30H44F3N5O/c1-21(20-36-29(39)35-13-6-16-38-17-14-34-15-18-38)9-11-25-22(2)26-19-24(30(31,32)33)10-12-27(26)37-28(25)23-7-4-3-5-8-23/h3-5,7,10,12,19,21-23,25,28,34,37H,6,8-9,11,13-18,20H2,1-2H3,(H2,35,36,39)/t21-,22+,23?,25-,28+/m1/s1
InChIKeyLNADOMMGPJNFQU-AOJMVOKSSA-N
XLogP5.36
TPSA68.43 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.71
LogP ≤ 55.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[(2R)-4-[(2S,3R,4S)-2-cyclohexa-2,4-dien-1-yl-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]-3-(3-piperazin-1-ylpropyl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-[(2S,3R,4S)-2-cyclohexa-2,4-dien-1-yl-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]-3-(3-piperazin-1-ylpropyl)urea?
The IUPAC name of 1-[(2R)-4-[(2S,3R,4S)-2-cyclohexa-2,4-dien-1-yl-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]-3-(3-piperazin-1-ylpropyl)urea (CID 71193641) is 1-[(2R)-4-[(2S,3R,4S)-2-cyclohexa-2,4-dien-1-yl-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]-3-(3-piperazin-1-ylpropyl)urea.
What is the SMILES notation for 1-[(2R)-4-[(2S,3R,4S)-2-cyclohexa-2,4-dien-1-yl-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]-3-(3-piperazin-1-ylpropyl)urea?
The canonical SMILES for 1-[(2R)-4-[(2S,3R,4S)-2-cyclohexa-2,4-dien-1-yl-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]-3-(3-piperazin-1-ylpropyl)urea is C[C@H](CC[C@@H]1[C@H](C)c2cc(C(F)(F)F)ccc2N[C@H]1C1C=CC=CC1)CNC(=O)NCCCN1CCNCC1.
What is the InChIKey of 1-[(2R)-4-[(2S,3R,4S)-2-cyclohexa-2,4-dien-1-yl-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]-3-(3-piperazin-1-ylpropyl)urea?
The InChIKey is LNADOMMGPJNFQU-AOJMVOKSSA-N. The full InChI is InChI=1S/C30H44F3N5O/c1-21(20-36-29(39)35-13-6-16-38-17-14-34-15-18-38)9-11-25-22(2)26-19-24(30(31,32)33)10-12-27(26)37-28(25)23-7-4-3-5-8-23/h3-5,7,10,12,19,21-23,25,28,34,37H,6,8-9,11,13-18,20H2,1-2H3,(H2,35,36,39)/t21-,22+,23?,25-,28+/m1/s1.
What are the key properties of 1-[(2R)-4-[(2S,3R,4S)-2-cyclohexa-2,4-dien-1-yl-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]-3-(3-piperazin-1-ylpropyl)urea?
1-[(2R)-4-[(2S,3R,4S)-2-cyclohexa-2,4-dien-1-yl-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]-3-(3-piperazin-1-ylpropyl)urea has a molecular weight of 547.71 g/mol, XLogP of 5.36, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-[(2S,3R,4S)-2-cyclohexa-2,4-dien-1-yl-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]-3-(3-piperazin-1-ylpropyl)urea is sourced from PubChem (CID 71193641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).