1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea

C23H31FN4OS — CID 60548428

IUPAC1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea
SMILESO=C(NCC(c1cccs1)N1CCCC1)NC1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C23H31FN4OS/c24-19-7-5-18(6-8-19)17-27-13-9-20(10-14-27)26-23(29)25-16-21(22-4-3-15-30-22)28-11-1-2-12-28/h3-8,15,20-21H,1-2,9-14,16-17H2,(H2,25,26,29)
InChIKeyVURDCCDEHOQLCG-UHFFFAOYSA-N
MW430.59 g/mol
LogP3.99
Rot. Bonds7

About 1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea

1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea (PubChem CID 60548428) has the molecular formula C23H31FN4OS and a molecular weight of 430.59 g/mol. Its IUPAC name is 1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea.

Molecular Properties

Compound Name1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea
PubChem CID60548428
Molecular FormulaC23H31FN4OS
Molecular Weight430.59 g/mol
Exact Mass430.22
IUPAC Name1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea
SMILESO=C(NCC(c1cccs1)N1CCCC1)NC1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C23H31FN4OS/c24-19-7-5-18(6-8-19)17-27-13-9-20(10-14-27)26-23(29)25-16-21(22-4-3-15-30-22)28-11-1-2-12-28/h3-8,15,20-21H,1-2,9-14,16-17H2,(H2,25,26,29)
InChIKeyVURDCCDEHOQLCG-UHFFFAOYSA-N
XLogP3.99
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.59
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-fluorophenyl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea
CID 51291099
2-(4-fluorophenyl)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)acetamide
CID 51186575
1-(1-benzylpiperidin-4-yl)-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]urea
CID 55472238
N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-4-fluorobenzamide;hydrochloride
CID 52984653
4-(cyclohexylcarbamoylamino)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)butanamide
CID 134057481
1-[2-(4-fluorophenyl)ethyl]-3-[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]urea
CID 47022400
3,5-difluoro-N-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]benzamide
CID 34979612
1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-(4-methylcyclohexyl)urea
CID 87034548
1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-(2-hydroxycyclohexyl)urea
CID 110933322
2,4-difluoro-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide
CID 51186577
1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-(oxan-3-yl)urea
CID 138998311
2-(4-hydroxyphenyl)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)acetamide
CID 78822033

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea?
The IUPAC name of 1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea (CID 60548428) is 1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea.
What is the SMILES notation for 1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea?
The canonical SMILES for 1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea is O=C(NCC(c1cccs1)N1CCCC1)NC1CCN(Cc2ccc(F)cc2)CC1.
What is the InChIKey of 1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea?
The InChIKey is VURDCCDEHOQLCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN4OS/c24-19-7-5-18(6-8-19)17-27-13-9-20(10-14-27)26-23(29)25-16-21(22-4-3-15-30-22)28-11-1-2-12-28/h3-8,15,20-21H,1-2,9-14,16-17H2,(H2,25,26,29).
What are the key properties of 1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea?
1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea has a molecular weight of 430.59 g/mol, XLogP of 3.99, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea is sourced from PubChem (CID 60548428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).