3-[[(3-fluorophenyl)carbamoylamino]methyl]-N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]piperidine-1-carboxamide

C26H27F2N5O3 — CID 155962923

IUPAC3-[[(3-fluorophenyl)carbamoylamino]methyl]-N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]piperidine-1-carboxamide
SMILESO=C(NCC1CCCN(C(=O)NCc2ccc(Oc3cccnc3)c(F)c2)C1)Nc1cccc(F)c1
InChIInChI=1S/C26H27F2N5O3/c27-20-5-1-6-21(13-20)32-25(34)30-15-19-4-3-11-33(17-19)26(35)31-14-18-8-9-24(23(28)12-18)36-22-7-2-10-29-16-22/h1-2,5-10,12-13,16,19H,3-4,11,14-15,17H2,(H,31,35)(H2,30,32,34)
InChIKeySXYXUMUJCIMTMW-UHFFFAOYSA-N
MW495.53 g/mol
LogP4.90
Rot. Bonds7

About 3-[[(3-fluorophenyl)carbamoylamino]methyl]-N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]piperidine-1-carboxamide

3-[[(3-fluorophenyl)carbamoylamino]methyl]-N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]piperidine-1-carboxamide (PubChem CID 155962923) has the molecular formula C26H27F2N5O3 and a molecular weight of 495.53 g/mol. Its IUPAC name is 3-[[(3-fluorophenyl)carbamoylamino]methyl]-N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name3-[[(3-fluorophenyl)carbamoylamino]methyl]-N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]piperidine-1-carboxamide
PubChem CID155962923
Molecular FormulaC26H27F2N5O3
Molecular Weight495.53 g/mol
Exact Mass495.21
IUPAC Name3-[[(3-fluorophenyl)carbamoylamino]methyl]-N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]piperidine-1-carboxamide
SMILESO=C(NCC1CCCN(C(=O)NCc2ccc(Oc3cccnc3)c(F)c2)C1)Nc1cccc(F)c1
InChIInChI=1S/C26H27F2N5O3/c27-20-5-1-6-21(13-20)32-25(34)30-15-19-4-3-11-33(17-19)26(35)31-14-18-8-9-24(23(28)12-18)36-22-7-2-10-29-16-22/h1-2,5-10,12-13,16,19H,3-4,11,14-15,17H2,(H,31,35)(H2,30,32,34)
InChIKeySXYXUMUJCIMTMW-UHFFFAOYSA-N
XLogP4.90
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.53
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3-(hydroxymethyl)piperidine-1-carboxamide
CID 86843995
(4S)-N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-4-methylazepane-1-carboxamide
CID 97023620
1-[[1-[4-(2,4-difluorophenoxy)butanoyl]piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea
CID 56504321
1-[[(3S)-1-[(3R)-1-(cyclopropanecarbonyl)piperidine-3-carbonyl]piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea
CID 52871823
3-[[(3-fluorophenyl)carbamoylamino]methyl]-N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)piperidine-1-carboxamide
CID 146088648
1-(3-fluorophenyl)-3-[[1-[2-(methylamino)acetyl]piperidin-3-yl]methyl]urea;hydrochloride
CID 119761796
N-[[4-[3-[[(3-fluorophenyl)carbamoylamino]methyl]piperidine-1-carbonyl]phenyl]methyl]acetamide
CID 56504186
1-[[1-[4-(aminomethyl)benzoyl]piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea;hydrochloride
CID 119310869
1-(3-fluorophenyl)-3-[[1-[5-(4-fluorophenyl)furan-2-carbonyl]piperidin-3-yl]methyl]urea
CID 56503675
1-[[1-(3-aminobutanoyl)piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea;hydrochloride
CID 119761814
1-(1,3-dioxoisoindol-5-yl)-3-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]urea
CID 48814202
1-[[1-[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea
CID 56509303

Frequently Asked Questions

What is the IUPAC name of 3-[[(3-fluorophenyl)carbamoylamino]methyl]-N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]piperidine-1-carboxamide?
The IUPAC name of 3-[[(3-fluorophenyl)carbamoylamino]methyl]-N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]piperidine-1-carboxamide (CID 155962923) is 3-[[(3-fluorophenyl)carbamoylamino]methyl]-N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]piperidine-1-carboxamide.
What is the SMILES notation for 3-[[(3-fluorophenyl)carbamoylamino]methyl]-N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]piperidine-1-carboxamide?
The canonical SMILES for 3-[[(3-fluorophenyl)carbamoylamino]methyl]-N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]piperidine-1-carboxamide is O=C(NCC1CCCN(C(=O)NCc2ccc(Oc3cccnc3)c(F)c2)C1)Nc1cccc(F)c1.
What is the InChIKey of 3-[[(3-fluorophenyl)carbamoylamino]methyl]-N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]piperidine-1-carboxamide?
The InChIKey is SXYXUMUJCIMTMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N5O3/c27-20-5-1-6-21(13-20)32-25(34)30-15-19-4-3-11-33(17-19)26(35)31-14-18-8-9-24(23(28)12-18)36-22-7-2-10-29-16-22/h1-2,5-10,12-13,16,19H,3-4,11,14-15,17H2,(H,31,35)(H2,30,32,34).
What are the key properties of 3-[[(3-fluorophenyl)carbamoylamino]methyl]-N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]piperidine-1-carboxamide?
3-[[(3-fluorophenyl)carbamoylamino]methyl]-N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]piperidine-1-carboxamide has a molecular weight of 495.53 g/mol, XLogP of 4.90, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3-fluorophenyl)carbamoylamino]methyl]-N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]piperidine-1-carboxamide is sourced from PubChem (CID 155962923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).