1-butyl-3-(2,4-difluorophenyl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]urea

C22H28F2N4O — CID 151280173

IUPAC1-butyl-3-(2,4-difluorophenyl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]urea
SMILESCCCCN(C(=O)Nc1ccc(F)cc1F)C1CCN(Cc2cccnc2)CC1
InChIInChI=1S/C22H28F2N4O/c1-2-3-11-28(22(29)26-21-7-6-18(23)14-20(21)24)19-8-12-27(13-9-19)16-17-5-4-10-25-15-17/h4-7,10,14-15,19H,2-3,8-9,11-13,16H2,1H3,(H,26,29)
InChIKeyNYEXMIRBVOWUJR-UHFFFAOYSA-N
MW402.49 g/mol
LogP4.66
Rot. Bonds7

About 1-butyl-3-(2,4-difluorophenyl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]urea

1-butyl-3-(2,4-difluorophenyl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]urea (PubChem CID 151280173) has the molecular formula C22H28F2N4O and a molecular weight of 402.49 g/mol. Its IUPAC name is 1-butyl-3-(2,4-difluorophenyl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]urea.

Molecular Properties

Compound Name1-butyl-3-(2,4-difluorophenyl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]urea
PubChem CID151280173
Molecular FormulaC22H28F2N4O
Molecular Weight402.49 g/mol
Exact Mass402.22
IUPAC Name1-butyl-3-(2,4-difluorophenyl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]urea
SMILESCCCCN(C(=O)Nc1ccc(F)cc1F)C1CCN(Cc2cccnc2)CC1
InChIInChI=1S/C22H28F2N4O/c1-2-3-11-28(22(29)26-21-7-6-18(23)14-20(21)24)19-8-12-27(13-9-19)16-17-5-4-10-25-15-17/h4-7,10,14-15,19H,2-3,8-9,11-13,16H2,1H3,(H,26,29)
InChIKeyNYEXMIRBVOWUJR-UHFFFAOYSA-N
XLogP4.66
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[butyl-[(2,4-difluorophenyl)carbamoyl]amino]-1-[[4-[[4-[(sulfinoamino)methyl]phenyl]methoxy]phenyl]methyl]piperidine
CID 67038519
1-butyl-3-(2,4-difluorophenyl)-1-[1-[[4-(4-morpholin-4-ylsulfonylphenoxy)phenyl]methyl]piperidin-4-yl]urea
CID 66814362
1-butyl-3-(2,4-difluorophenyl)-1-[1-[[5-[4-(methanesulfonamido)phenoxy]-2-pyridinyl]methyl]piperidin-4-yl]urea;hydrochloride
CID 66814762
2-[[butyl(cyclopropyl)carbamoyl]amino]-5-fluorobenzoic acid
CID 61443329
N-butyl-N-methyl-1-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 3151173
1-butyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-pyridin-3-ylurea;dihydrochloride
CID 67038138
N-(4-ethylphenyl)-4-fluoro-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]benzamide
CID 46054943
1-(1-benzylpiperidin-4-yl)-3-(2,4-difluorophenyl)urea
CID 972217
5-[[butyl-[1-[[4-(4-carbamoylphenoxy)phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide
CID 66813980
4-[[5-[[4-[butyl-[(5-carbamoyl-2,4-difluorophenyl)carbamoyl]amino]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid;hydrochloride
CID 66814180
5-[[butyl-[1-[[6-[[5-(methylsulfonylmethyl)-2-pyridinyl]oxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide
CID 58320553
3-(4-acetylphenyl)-1-(1-benzylpiperidin-4-yl)-1-butylurea
CID 141100652

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(2,4-difluorophenyl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]urea?
The IUPAC name of 1-butyl-3-(2,4-difluorophenyl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]urea (CID 151280173) is 1-butyl-3-(2,4-difluorophenyl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]urea.
What is the SMILES notation for 1-butyl-3-(2,4-difluorophenyl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]urea?
The canonical SMILES for 1-butyl-3-(2,4-difluorophenyl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]urea is CCCCN(C(=O)Nc1ccc(F)cc1F)C1CCN(Cc2cccnc2)CC1.
What is the InChIKey of 1-butyl-3-(2,4-difluorophenyl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]urea?
The InChIKey is NYEXMIRBVOWUJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F2N4O/c1-2-3-11-28(22(29)26-21-7-6-18(23)14-20(21)24)19-8-12-27(13-9-19)16-17-5-4-10-25-15-17/h4-7,10,14-15,19H,2-3,8-9,11-13,16H2,1H3,(H,26,29).
What are the key properties of 1-butyl-3-(2,4-difluorophenyl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]urea?
1-butyl-3-(2,4-difluorophenyl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]urea has a molecular weight of 402.49 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(2,4-difluorophenyl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]urea is sourced from PubChem (CID 151280173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).