1-(3-chloro-4-fluorophenyl)-3-[2-(3,4-difluorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]urea

C27H34ClF3N4O — CID 23567514

IUPAC1-(3-chloro-4-fluorophenyl)-3-[2-(3,4-difluorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]urea
SMILESO=C(NCC(CCN1CCC(N2CCCCC2)CC1)c1ccc(F)c(F)c1)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C27H34ClF3N4O/c28-23-17-21(5-7-24(23)29)33-27(36)32-18-20(19-4-6-25(30)26(31)16-19)8-13-34-14-9-22(10-15-34)35-11-2-1-3-12-35/h4-7,16-17,20,22H,1-3,8-15,18H2,(H2,32,33,36)
InChIKeyVUCUZTWQUZDBKP-UHFFFAOYSA-N
MW523.04 g/mol
LogP6.00
Rot. Bonds8

About 1-(3-chloro-4-fluorophenyl)-3-[2-(3,4-difluorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]urea

1-(3-chloro-4-fluorophenyl)-3-[2-(3,4-difluorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]urea (PubChem CID 23567514) has the molecular formula C27H34ClF3N4O and a molecular weight of 523.04 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-[2-(3,4-difluorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]urea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-[2-(3,4-difluorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]urea
PubChem CID23567514
Molecular FormulaC27H34ClF3N4O
Molecular Weight523.04 g/mol
Exact Mass522.24
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-[2-(3,4-difluorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]urea
SMILESO=C(NCC(CCN1CCC(N2CCCCC2)CC1)c1ccc(F)c(F)c1)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C27H34ClF3N4O/c28-23-17-21(5-7-24(23)29)33-27(36)32-18-20(19-4-6-25(30)26(31)16-19)8-13-34-14-9-22(10-15-34)35-11-2-1-3-12-35/h4-7,16-17,20,22H,1-3,8-15,18H2,(H2,32,33,36)
InChIKeyVUCUZTWQUZDBKP-UHFFFAOYSA-N
XLogP6.00
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.04
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-(3-chloro-4-fluorophenyl)-3-[2-(3,4-difluorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]urea with MolForge

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Related Compounds

1-(3,5-dichlorophenyl)-3-[2-(3,4-difluorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]urea
CID 59067154
1-[2-(3,4-dichlorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-3-(3,4-difluorophenyl)urea
CID 23567276
1-(3-chloro-4-fluorophenyl)-3-[4-(cyclopentylamino)-2-(3,4-dichlorophenyl)butyl]urea
CID 23567516
N-[1-[3-(3,4-dichlorophenyl)-4-[(3,5-dichlorophenyl)carbamoylamino]butyl]piperidin-4-yl]acetamide
CID 23567564
N-[1-[3-(4-chlorophenyl)-4-[(3,5-dichlorophenyl)carbamoylamino]butyl]pyrrolidin-3-yl]acetamide
CID 23567582
N-[1-[3-(4-chlorophenyl)-4-[(3,5-dichlorophenyl)carbamoylamino]butyl]pyrrolidin-3-yl]cyclobutanecarboxamide
CID 23567583
1-(3,4-dichlorophenyl)-3-[2-(3,4-difluorophenyl)-2-hydroxyethyl]urea
CID 42959006
N-(3-chloro-4-fluorophenyl)-1-(3-hydroxypropyl)piperidine-4-carboxamide
CID 111148135
1-[4-(cyclopentylamino)-2-(3,4-dichlorophenyl)butyl]-3-(3,4-dichlorophenyl)urea
CID 23567335
N-(3-chloro-4-fluorophenyl)-1-[(2,4-dichlorophenyl)methyl]piperidine-4-carboxamide
CID 43923094
N-[1-[3-(4-chlorophenyl)-4-[(3,5-dichlorophenyl)carbamoylamino]butyl]pyrrolidin-3-yl]-1,2-oxazole-5-carboxamide
CID 23567584
1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butyl]urea
CID 23567428

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[2-(3,4-difluorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]urea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[2-(3,4-difluorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]urea (CID 23567514) is 1-(3-chloro-4-fluorophenyl)-3-[2-(3,4-difluorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]urea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-[2-(3,4-difluorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]urea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-[2-(3,4-difluorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]urea is O=C(NCC(CCN1CCC(N2CCCCC2)CC1)c1ccc(F)c(F)c1)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-[2-(3,4-difluorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]urea?
The InChIKey is VUCUZTWQUZDBKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClF3N4O/c28-23-17-21(5-7-24(23)29)33-27(36)32-18-20(19-4-6-25(30)26(31)16-19)8-13-34-14-9-22(10-15-34)35-11-2-1-3-12-35/h4-7,16-17,20,22H,1-3,8-15,18H2,(H2,32,33,36).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-[2-(3,4-difluorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]urea?
1-(3-chloro-4-fluorophenyl)-3-[2-(3,4-difluorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]urea has a molecular weight of 523.04 g/mol, XLogP of 6.00, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-[2-(3,4-difluorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]urea is sourced from PubChem (CID 23567514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).