N-(3,5-difluoro-2-pyridinyl)-4-[4-[(3-ethoxyphenyl)carbamoylamino]phenyl]piperidine-1-carboxamide

C26H27F2N5O3 — CID 69452897

IUPACN-(3,5-difluoro-2-pyridinyl)-4-[4-[(3-ethoxyphenyl)carbamoylamino]phenyl]piperidine-1-carboxamide
SMILESCCOc1cccc(NC(=O)Nc2ccc(C3CCN(C(=O)Nc4ncc(F)cc4F)CC3)cc2)c1
InChIInChI=1S/C26H27F2N5O3/c1-2-36-22-5-3-4-21(15-22)31-25(34)30-20-8-6-17(7-9-20)18-10-12-33(13-11-18)26(35)32-24-23(28)14-19(27)16-29-24/h3-9,14-16,18H,2,10-13H2,1H3,(H,29,32,35)(H2,30,31,34)
InChIKeySOMXPIHYWLJBCS-UHFFFAOYSA-N
MW495.53 g/mol
LogP5.81
Rot. Bonds6

About N-(3,5-difluoro-2-pyridinyl)-4-[4-[(3-ethoxyphenyl)carbamoylamino]phenyl]piperidine-1-carboxamide

N-(3,5-difluoro-2-pyridinyl)-4-[4-[(3-ethoxyphenyl)carbamoylamino]phenyl]piperidine-1-carboxamide (PubChem CID 69452897) has the molecular formula C26H27F2N5O3 and a molecular weight of 495.53 g/mol. Its IUPAC name is N-(3,5-difluoro-2-pyridinyl)-4-[4-[(3-ethoxyphenyl)carbamoylamino]phenyl]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-(3,5-difluoro-2-pyridinyl)-4-[4-[(3-ethoxyphenyl)carbamoylamino]phenyl]piperidine-1-carboxamide
PubChem CID69452897
Molecular FormulaC26H27F2N5O3
Molecular Weight495.53 g/mol
Exact Mass495.21
IUPAC NameN-(3,5-difluoro-2-pyridinyl)-4-[4-[(3-ethoxyphenyl)carbamoylamino]phenyl]piperidine-1-carboxamide
SMILESCCOc1cccc(NC(=O)Nc2ccc(C3CCN(C(=O)Nc4ncc(F)cc4F)CC3)cc2)c1
InChIInChI=1S/C26H27F2N5O3/c1-2-36-22-5-3-4-21(15-22)31-25(34)30-20-8-6-17(7-9-20)18-10-12-33(13-11-18)26(35)32-24-23(28)14-19(27)16-29-24/h3-9,14-16,18H,2,10-13H2,1H3,(H,29,32,35)(H2,30,31,34)
InChIKeySOMXPIHYWLJBCS-UHFFFAOYSA-N
XLogP5.81
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.53
LogP ≤ 55.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[4-[(3-ethoxyphenyl)carbamoylamino]phenyl]piperidine-1-carboxylate
CID 69452252
N-(3,5-difluoro-2-pyridinyl)-4-[4-[(3,5-dimethoxyphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide
CID 90757091
(3R)-N-[3-(2-methoxyethoxy)phenyl]-3-phenylpyrrolidine-1-carboxamide
CID 95592117
N-(3-ethoxyphenyl)-4-sulfamoylpiperazine-1-carboxamide
CID 136571741
1-(3-ethoxyphenyl)-3-(4-ethylphenyl)urea
CID 11536518
N-(4-ethoxyphenyl)-4-(3-fluorophenyl)piperazine-1-carboxamide
CID 113113781
3-[3-[(2,4-difluorophenyl)carbamoyl]phenyl]-N-(4-ethoxyphenyl)piperidine-1-carboxamide
CID 46334037
N-(4-hydroxyphenyl)-4-(4-methoxyphenyl)piperidine-1-carboxamide
CID 71166547
N-(4-ethoxyphenyl)-3-(4-phenylpiperidin-1-yl)azetidine-1-carboxamide
CID 23139858
1-cyclopentyl-3-(3-ethoxyphenyl)urea
CID 47264657
3-fluoro-N-[4-(1-sulfamoylpiperidin-4-yl)phenyl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxamide
CID 176961054
4-[[(2S)-1,4-dioxan-2-yl]methyl]-N-(3-ethoxyphenyl)piperazine-1-carboxamide
CID 95630489

Frequently Asked Questions

What is the IUPAC name of N-(3,5-difluoro-2-pyridinyl)-4-[4-[(3-ethoxyphenyl)carbamoylamino]phenyl]piperidine-1-carboxamide?
The IUPAC name of N-(3,5-difluoro-2-pyridinyl)-4-[4-[(3-ethoxyphenyl)carbamoylamino]phenyl]piperidine-1-carboxamide (CID 69452897) is N-(3,5-difluoro-2-pyridinyl)-4-[4-[(3-ethoxyphenyl)carbamoylamino]phenyl]piperidine-1-carboxamide.
What is the SMILES notation for N-(3,5-difluoro-2-pyridinyl)-4-[4-[(3-ethoxyphenyl)carbamoylamino]phenyl]piperidine-1-carboxamide?
The canonical SMILES for N-(3,5-difluoro-2-pyridinyl)-4-[4-[(3-ethoxyphenyl)carbamoylamino]phenyl]piperidine-1-carboxamide is CCOc1cccc(NC(=O)Nc2ccc(C3CCN(C(=O)Nc4ncc(F)cc4F)CC3)cc2)c1.
What is the InChIKey of N-(3,5-difluoro-2-pyridinyl)-4-[4-[(3-ethoxyphenyl)carbamoylamino]phenyl]piperidine-1-carboxamide?
The InChIKey is SOMXPIHYWLJBCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N5O3/c1-2-36-22-5-3-4-21(15-22)31-25(34)30-20-8-6-17(7-9-20)18-10-12-33(13-11-18)26(35)32-24-23(28)14-19(27)16-29-24/h3-9,14-16,18H,2,10-13H2,1H3,(H,29,32,35)(H2,30,31,34).
What are the key properties of N-(3,5-difluoro-2-pyridinyl)-4-[4-[(3-ethoxyphenyl)carbamoylamino]phenyl]piperidine-1-carboxamide?
N-(3,5-difluoro-2-pyridinyl)-4-[4-[(3-ethoxyphenyl)carbamoylamino]phenyl]piperidine-1-carboxamide has a molecular weight of 495.53 g/mol, XLogP of 5.81, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-difluoro-2-pyridinyl)-4-[4-[(3-ethoxyphenyl)carbamoylamino]phenyl]piperidine-1-carboxamide is sourced from PubChem (CID 69452897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).