N-[(1R,2S,3S)-3-(3-fluorophenoxy)-2-hydroxycyclohexyl]-N,4-dimethylpyrimidine-5-carboxamide

C19H22FN3O3 — CID 110146827

IUPACN-[(1R,2S,3S)-3-(3-fluorophenoxy)-2-hydroxycyclohexyl]-N,4-dimethylpyrimidine-5-carboxamide
SMILESCc1ncncc1C(=O)N(C)[C@@H]1CCC[C@H](Oc2cccc(F)c2)[C@H]1O
InChIInChI=1S/C19H22FN3O3/c1-12-15(10-21-11-22-12)19(25)23(2)16-7-4-8-17(18(16)24)26-14-6-3-5-13(20)9-14/h3,5-6,9-11,16-18,24H,4,7-8H2,1-2H3/t16-,17+,18+/m1/s1
InChIKeyMLFHOQKVJMBSGE-SQNIBIBYSA-N
MW359.40 g/mol
LogP2.36
Rot. Bonds4

About N-[(1R,2S,3S)-3-(3-fluorophenoxy)-2-hydroxycyclohexyl]-N,4-dimethylpyrimidine-5-carboxamide

N-[(1R,2S,3S)-3-(3-fluorophenoxy)-2-hydroxycyclohexyl]-N,4-dimethylpyrimidine-5-carboxamide (PubChem CID 110146827) has the molecular formula C19H22FN3O3 and a molecular weight of 359.40 g/mol. Its IUPAC name is N-[(1R,2S,3S)-3-(3-fluorophenoxy)-2-hydroxycyclohexyl]-N,4-dimethylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(1R,2S,3S)-3-(3-fluorophenoxy)-2-hydroxycyclohexyl]-N,4-dimethylpyrimidine-5-carboxamide
PubChem CID110146827
Molecular FormulaC19H22FN3O3
Molecular Weight359.40 g/mol
Exact Mass359.16
IUPAC NameN-[(1R,2S,3S)-3-(3-fluorophenoxy)-2-hydroxycyclohexyl]-N,4-dimethylpyrimidine-5-carboxamide
SMILESCc1ncncc1C(=O)N(C)[C@@H]1CCC[C@H](Oc2cccc(F)c2)[C@H]1O
InChIInChI=1S/C19H22FN3O3/c1-12-15(10-21-11-22-12)19(25)23(2)16-7-4-8-17(18(16)24)26-14-6-3-5-13(20)9-14/h3,5-6,9-11,16-18,24H,4,7-8H2,1-2H3/t16-,17+,18+/m1/s1
InChIKeyMLFHOQKVJMBSGE-SQNIBIBYSA-N
XLogP2.36
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R,2S,3S)-3-(3-fluorophenoxy)-2-hydroxycyclohexyl]-N,1-dimethylimidazole-4-carboxamide
CID 110146667
N-[(1R,2R,3R)-2-hydroxy-3-phenoxycyclohexyl]-N,2,4-trimethylpyrimidine-5-carboxamide
CID 110125744
[(3R,4R)-3-(3-fluorophenoxy)-4-hydroxypyrrolidin-1-yl]-(4-methylpyrimidin-5-yl)methanone
CID 110146828
(1S,2S,6R)-2-(3-fluorophenoxy)-6-[1H-imidazol-5-ylmethyl(methyl)amino]cyclohexan-1-ol
CID 110146318
N-[(1R,2R,3R)-2-hydroxy-3-pyridin-3-yloxycyclohexyl]-N,5-dimethyl-1,3-oxazole-4-carboxamide
CID 110125801
N-[(1R,2R,3R)-2-hydroxy-3-pyridin-3-yloxycyclohexyl]-N-methyl-2-propan-2-ylpyrazole-3-carboxamide
CID 110158799
trans-(1R,2R)-2-(3-fluorophenoxy)cyclohexan-1-ol
CID 102732532
N-[(1R,2R,3R)-2-hydroxy-3-pyridin-3-yloxycyclohexyl]-N-methyl-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide
CID 110125792
N-[(1R,2R,3R)-2-hydroxy-3-pyridin-3-yloxycyclopentyl]-N-methyl-2-oxo-1H-quinoline-3-carboxamide
CID 110166179
3-bromo-2-hydroxy-N-[(1R,2R,3R)-2-hydroxy-3-methoxycyclohexyl]-N-methylbenzamide
CID 110166182
3-(3-fluorophenoxy)-N-(2-hydroxycyclohexyl)-N-methylpropanamide
CID 102634743
N-[(1R,2R,3R)-2-hydroxy-3-methoxycycloheptyl]-N-methylpyrimidine-4-carboxamide
CID 110126055

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,3S)-3-(3-fluorophenoxy)-2-hydroxycyclohexyl]-N,4-dimethylpyrimidine-5-carboxamide?
The IUPAC name of N-[(1R,2S,3S)-3-(3-fluorophenoxy)-2-hydroxycyclohexyl]-N,4-dimethylpyrimidine-5-carboxamide (CID 110146827) is N-[(1R,2S,3S)-3-(3-fluorophenoxy)-2-hydroxycyclohexyl]-N,4-dimethylpyrimidine-5-carboxamide.
What is the SMILES notation for N-[(1R,2S,3S)-3-(3-fluorophenoxy)-2-hydroxycyclohexyl]-N,4-dimethylpyrimidine-5-carboxamide?
The canonical SMILES for N-[(1R,2S,3S)-3-(3-fluorophenoxy)-2-hydroxycyclohexyl]-N,4-dimethylpyrimidine-5-carboxamide is Cc1ncncc1C(=O)N(C)[C@@H]1CCC[C@H](Oc2cccc(F)c2)[C@H]1O.
What is the InChIKey of N-[(1R,2S,3S)-3-(3-fluorophenoxy)-2-hydroxycyclohexyl]-N,4-dimethylpyrimidine-5-carboxamide?
The InChIKey is MLFHOQKVJMBSGE-SQNIBIBYSA-N. The full InChI is InChI=1S/C19H22FN3O3/c1-12-15(10-21-11-22-12)19(25)23(2)16-7-4-8-17(18(16)24)26-14-6-3-5-13(20)9-14/h3,5-6,9-11,16-18,24H,4,7-8H2,1-2H3/t16-,17+,18+/m1/s1.
What are the key properties of N-[(1R,2S,3S)-3-(3-fluorophenoxy)-2-hydroxycyclohexyl]-N,4-dimethylpyrimidine-5-carboxamide?
N-[(1R,2S,3S)-3-(3-fluorophenoxy)-2-hydroxycyclohexyl]-N,4-dimethylpyrimidine-5-carboxamide has a molecular weight of 359.40 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S,3S)-3-(3-fluorophenoxy)-2-hydroxycyclohexyl]-N,4-dimethylpyrimidine-5-carboxamide is sourced from PubChem (CID 110146827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).