(3R,5R)-N-(4-fluorophenyl)-1-methyl-5-[1-[(2-methylpyrimidin-5-yl)methyl]piperidin-4-yl]pyrrolidine-3-carboxamide

C23H30FN5O — CID 92565447

IUPAC(3R,5R)-N-(4-fluorophenyl)-1-methyl-5-[1-[(2-methylpyrimidin-5-yl)methyl]piperidin-4-yl]pyrrolidine-3-carboxamide
SMILESCc1ncc(CN2CCC([C@H]3C[C@@H](C(=O)Nc4ccc(F)cc4)CN3C)CC2)cn1
InChIInChI=1S/C23H30FN5O/c1-16-25-12-17(13-26-16)14-29-9-7-18(8-10-29)22-11-19(15-28(22)2)23(30)27-21-5-3-20(24)4-6-21/h3-6,12-13,18-19,22H,7-11,14-15H2,1-2H3,(H,27,30)/t19-,22-/m1/s1
InChIKeySSIKNOMZEAAOPT-DENIHFKCSA-N
MW411.53 g/mol
LogP3.10
Rot. Bonds5

About (3R,5R)-N-(4-fluorophenyl)-1-methyl-5-[1-[(2-methylpyrimidin-5-yl)methyl]piperidin-4-yl]pyrrolidine-3-carboxamide

(3R,5R)-N-(4-fluorophenyl)-1-methyl-5-[1-[(2-methylpyrimidin-5-yl)methyl]piperidin-4-yl]pyrrolidine-3-carboxamide (PubChem CID 92565447) has the molecular formula C23H30FN5O and a molecular weight of 411.53 g/mol. Its IUPAC name is (3R,5R)-N-(4-fluorophenyl)-1-methyl-5-[1-[(2-methylpyrimidin-5-yl)methyl]piperidin-4-yl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,5R)-N-(4-fluorophenyl)-1-methyl-5-[1-[(2-methylpyrimidin-5-yl)methyl]piperidin-4-yl]pyrrolidine-3-carboxamide
PubChem CID92565447
Molecular FormulaC23H30FN5O
Molecular Weight411.53 g/mol
Exact Mass411.24
IUPAC Name(3R,5R)-N-(4-fluorophenyl)-1-methyl-5-[1-[(2-methylpyrimidin-5-yl)methyl]piperidin-4-yl]pyrrolidine-3-carboxamide
SMILESCc1ncc(CN2CCC([C@H]3C[C@@H](C(=O)Nc4ccc(F)cc4)CN3C)CC2)cn1
InChIInChI=1S/C23H30FN5O/c1-16-25-12-17(13-26-16)14-29-9-7-18(8-10-29)22-11-19(15-28(22)2)23(30)27-21-5-3-20(24)4-6-21/h3-6,12-13,18-19,22H,7-11,14-15H2,1-2H3,(H,27,30)/t19-,22-/m1/s1
InChIKeySSIKNOMZEAAOPT-DENIHFKCSA-N
XLogP3.10
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,5R)-N-(4-fluorophenyl)-1-methyl-5-[1-[(2-methylpyrimidin-5-yl)methyl]piperidin-4-yl]pyrrolidine-3-carboxamide
CID 92565446
(3S,5S)-N-(4-fluorophenyl)-1-methyl-5-[1-[(2-propan-2-ylpyrimidin-5-yl)methyl]piperidin-4-yl]pyrrolidine-3-carboxamide
CID 92581391
(3S,5R)-N-(4-fluorophenyl)-1-methyl-5-[1-[(3-methyl-4-pyridinyl)methyl]piperidin-4-yl]pyrrolidine-3-carboxamide
CID 92563409
(3R,5R)-5-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperidin-4-yl]-N-(4-fluorophenyl)-1-methylpyrrolidine-3-carboxamide
CID 92589623
(3S,5S)-N-(4-fluorophenyl)-1-methyl-5-[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]pyrrolidine-3-carboxamide
CID 93240238
N-(4-fluorophenyl)-1-methyl-5-[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]pyrrolidine-3-carboxamide
CID 46956838
(3R,5R)-N-(4-fluorophenyl)-5-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-1-methylpyrrolidine-3-carboxamide
CID 92607866
N-(4-fluorophenyl)-1-methyl-5-[1-(thiophen-2-ylmethyl)piperidin-4-yl]pyrrolidine-3-carboxamide
CID 46956837
N-(4-fluorophenyl)-1-methyl-5-[1-(5-methylpyrazine-2-carbonyl)piperidin-4-yl]pyrrolidine-3-carboxamide
CID 46956843
(3S,5S)-N-(4-fluorophenyl)-1-methyl-5-[1-(5-methylpyrazine-2-carbonyl)piperidin-4-yl]pyrrolidine-3-carboxamide
CID 93240243
(3R,5R)-N-(4-fluorophenyl)-5-[1-(2-methoxyacetyl)piperidin-4-yl]-1-methylpyrrolidine-3-carboxamide
CID 92607838
(3S,5S)-5-[1-(benzenesulfonyl)piperidin-4-yl]-N-(4-fluorophenyl)-1-methylpyrrolidine-3-carboxamide
CID 124817134

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-N-(4-fluorophenyl)-1-methyl-5-[1-[(2-methylpyrimidin-5-yl)methyl]piperidin-4-yl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R,5R)-N-(4-fluorophenyl)-1-methyl-5-[1-[(2-methylpyrimidin-5-yl)methyl]piperidin-4-yl]pyrrolidine-3-carboxamide (CID 92565447) is (3R,5R)-N-(4-fluorophenyl)-1-methyl-5-[1-[(2-methylpyrimidin-5-yl)methyl]piperidin-4-yl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,5R)-N-(4-fluorophenyl)-1-methyl-5-[1-[(2-methylpyrimidin-5-yl)methyl]piperidin-4-yl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,5R)-N-(4-fluorophenyl)-1-methyl-5-[1-[(2-methylpyrimidin-5-yl)methyl]piperidin-4-yl]pyrrolidine-3-carboxamide is Cc1ncc(CN2CCC([C@H]3C[C@@H](C(=O)Nc4ccc(F)cc4)CN3C)CC2)cn1.
What is the InChIKey of (3R,5R)-N-(4-fluorophenyl)-1-methyl-5-[1-[(2-methylpyrimidin-5-yl)methyl]piperidin-4-yl]pyrrolidine-3-carboxamide?
The InChIKey is SSIKNOMZEAAOPT-DENIHFKCSA-N. The full InChI is InChI=1S/C23H30FN5O/c1-16-25-12-17(13-26-16)14-29-9-7-18(8-10-29)22-11-19(15-28(22)2)23(30)27-21-5-3-20(24)4-6-21/h3-6,12-13,18-19,22H,7-11,14-15H2,1-2H3,(H,27,30)/t19-,22-/m1/s1.
What are the key properties of (3R,5R)-N-(4-fluorophenyl)-1-methyl-5-[1-[(2-methylpyrimidin-5-yl)methyl]piperidin-4-yl]pyrrolidine-3-carboxamide?
(3R,5R)-N-(4-fluorophenyl)-1-methyl-5-[1-[(2-methylpyrimidin-5-yl)methyl]piperidin-4-yl]pyrrolidine-3-carboxamide has a molecular weight of 411.53 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-N-(4-fluorophenyl)-1-methyl-5-[1-[(2-methylpyrimidin-5-yl)methyl]piperidin-4-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 92565447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).