N-[5-fluoro-2-(propan-2-ylamino)phenyl]-N-[[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methylcarbamoyl]formamide

C23H35FN4O4 — CID 143009976

IUPACN-[5-fluoro-2-(propan-2-ylamino)phenyl]-N-[[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methylcarbamoyl]formamide
SMILESCC(C)Nc1ccc(F)cc1N(C=O)C(=O)NCC1CCN(CC2(O)CCOCC2)CC1
InChIInChI=1S/C23H35FN4O4/c1-17(2)26-20-4-3-19(24)13-21(20)28(16-29)22(30)25-14-18-5-9-27(10-6-18)15-23(31)7-11-32-12-8-23/h3-4,13,16-18,26,31H,5-12,14-15H2,1-2H3,(H,25,30)
InChIKeyNMILXGNAAFTENB-UHFFFAOYSA-N
MW450.56 g/mol
LogP2.57
Rot. Bonds8

About N-[5-fluoro-2-(propan-2-ylamino)phenyl]-N-[[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methylcarbamoyl]formamide

N-[5-fluoro-2-(propan-2-ylamino)phenyl]-N-[[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methylcarbamoyl]formamide (PubChem CID 143009976) has the molecular formula C23H35FN4O4 and a molecular weight of 450.56 g/mol. Its IUPAC name is N-[5-fluoro-2-(propan-2-ylamino)phenyl]-N-[[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methylcarbamoyl]formamide.

Molecular Properties

Compound NameN-[5-fluoro-2-(propan-2-ylamino)phenyl]-N-[[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methylcarbamoyl]formamide
PubChem CID143009976
Molecular FormulaC23H35FN4O4
Molecular Weight450.56 g/mol
Exact Mass450.26
IUPAC NameN-[5-fluoro-2-(propan-2-ylamino)phenyl]-N-[[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methylcarbamoyl]formamide
SMILESCC(C)Nc1ccc(F)cc1N(C=O)C(=O)NCC1CCN(CC2(O)CCOCC2)CC1
InChIInChI=1S/C23H35FN4O4/c1-17(2)26-20-4-3-19(24)13-21(20)28(16-29)22(30)25-14-18-5-9-27(10-6-18)15-23(31)7-11-32-12-8-23/h3-4,13,16-18,26,31H,5-12,14-15H2,1-2H3,(H,25,30)
InChIKeyNMILXGNAAFTENB-UHFFFAOYSA-N
XLogP2.57
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

5-fluoro-N-[[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methyl]-2-oxo-3-propan-2-ylbenzimidazole-1-carboxamide
CID 59428183
6-fluoro-N-[[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methyl]-2-oxo-3-propan-2-ylbenzimidazole-1-carboxamide
CID 11166796
5-fluoro-3-[[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methyl]-1-propan-2-ylbenzimidazol-2-one
CID 150025514
5-chloro-N-[[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methyl]-6-methyl-2-oxo-1-propan-2-ylpyridine-3-carboxamide;5-chloro-6-methyl-2-oxo-1-propan-2-ylpyridine-3-carboxylic acid;hydrochloride
CID 158782605
4-[[4-(aminomethyl)piperidin-1-yl]methyl]oxan-4-ol;benzyl N-[[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methyl]carbamate
CID 159589918
ethane;methyl 1-[(4-hydroxyoxan-4-yl)methyl]pyrrolidine-3-carboxylate
CID 144839973
1-(2,4-difluorophenyl)-3-(oxan-4-ylmethyl)urea
CID 108912997
3-fluoro-N-[[1-(2-oxoethyl)piperidin-4-yl]methyl]benzamide
CID 134423135
formic acid;N-[[1-(2-morpholin-4-ylethyl)piperidin-4-yl]methyl]-2,3-dihydro-1H-indene-5-carboxamide
CID 154911650
1-(2,4-difluorophenyl)-3-[[(3S)-1-propylpyrrolidin-3-yl]methyl]urea
CID 94503931
3,4,5-trifluoro-N-(oxan-4-ylmethyl)benzamide
CID 63235633
3,5-difluoro-4-(methylamino)-N-(oxan-4-ylmethyl)benzamide
CID 63707599

Frequently Asked Questions

What is the IUPAC name of N-[5-fluoro-2-(propan-2-ylamino)phenyl]-N-[[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methylcarbamoyl]formamide?
The IUPAC name of N-[5-fluoro-2-(propan-2-ylamino)phenyl]-N-[[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methylcarbamoyl]formamide (CID 143009976) is N-[5-fluoro-2-(propan-2-ylamino)phenyl]-N-[[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methylcarbamoyl]formamide.
What is the SMILES notation for N-[5-fluoro-2-(propan-2-ylamino)phenyl]-N-[[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methylcarbamoyl]formamide?
The canonical SMILES for N-[5-fluoro-2-(propan-2-ylamino)phenyl]-N-[[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methylcarbamoyl]formamide is CC(C)Nc1ccc(F)cc1N(C=O)C(=O)NCC1CCN(CC2(O)CCOCC2)CC1.
What is the InChIKey of N-[5-fluoro-2-(propan-2-ylamino)phenyl]-N-[[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methylcarbamoyl]formamide?
The InChIKey is NMILXGNAAFTENB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35FN4O4/c1-17(2)26-20-4-3-19(24)13-21(20)28(16-29)22(30)25-14-18-5-9-27(10-6-18)15-23(31)7-11-32-12-8-23/h3-4,13,16-18,26,31H,5-12,14-15H2,1-2H3,(H,25,30).
What are the key properties of N-[5-fluoro-2-(propan-2-ylamino)phenyl]-N-[[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methylcarbamoyl]formamide?
N-[5-fluoro-2-(propan-2-ylamino)phenyl]-N-[[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methylcarbamoyl]formamide has a molecular weight of 450.56 g/mol, XLogP of 2.57, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-fluoro-2-(propan-2-ylamino)phenyl]-N-[[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methylcarbamoyl]formamide is sourced from PubChem (CID 143009976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).