(2S,4S)-4-[(2,4-difluorophenyl)methylamino]-N-ethyl-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide

C22H34F2N4O — CID 29089077

IUPAC(2S,4S)-4-[(2,4-difluorophenyl)methylamino]-N-ethyl-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
SMILESCCCN1CCC(N2C[C@@H](NCc3ccc(F)cc3F)C[C@H]2C(=O)NCC)CC1
InChIInChI=1S/C22H34F2N4O/c1-3-9-27-10-7-19(8-11-27)28-15-18(13-21(28)22(29)25-4-2)26-14-16-5-6-17(23)12-20(16)24/h5-6,12,18-19,21,26H,3-4,7-11,13-15H2,1-2H3,(H,25,29)/t18-,21-/m0/s1
InChIKeyUNCLWMWKBDYKML-RXVVDRJESA-N
MW408.54 g/mol
LogP2.51
Rot. Bonds8

About (2S,4S)-4-[(2,4-difluorophenyl)methylamino]-N-ethyl-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide

(2S,4S)-4-[(2,4-difluorophenyl)methylamino]-N-ethyl-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide (PubChem CID 29089077) has the molecular formula C22H34F2N4O and a molecular weight of 408.54 g/mol. Its IUPAC name is (2S,4S)-4-[(2,4-difluorophenyl)methylamino]-N-ethyl-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-4-[(2,4-difluorophenyl)methylamino]-N-ethyl-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
PubChem CID29089077
Molecular FormulaC22H34F2N4O
Molecular Weight408.54 g/mol
Exact Mass408.27
IUPAC Name(2S,4S)-4-[(2,4-difluorophenyl)methylamino]-N-ethyl-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
SMILESCCCN1CCC(N2C[C@@H](NCc3ccc(F)cc3F)C[C@H]2C(=O)NCC)CC1
InChIInChI=1S/C22H34F2N4O/c1-3-9-27-10-7-19(8-11-27)28-15-18(13-21(28)22(29)25-4-2)26-14-16-5-6-17(23)12-20(16)24/h5-6,12,18-19,21,26H,3-4,7-11,13-15H2,1-2H3,(H,25,29)/t18-,21-/m0/s1
InChIKeyUNCLWMWKBDYKML-RXVVDRJESA-N
XLogP2.51
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4R)-N-ethyl-4-[(2-fluorophenyl)methylamino]-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
CID 45215738
(2S,4R)-4-[(2-chlorophenyl)methylamino]-N-ethyl-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
CID 29256398
(2S,4R)-4-[(3-fluorophenyl)methylamino]-N-methyl-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
CID 45242634
(2S,4S)-N-ethyl-1-(1-propylpiperidin-4-yl)-4-[2-(2,6,6-trimethylcyclohexen-1-yl)ethylamino]pyrrolidine-2-carboxamide
CID 45173524
(2S,4R)-4-(benzylamino)-N-(2-methoxyethyl)-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
CID 29257710
(2S,4S)-4-(naphthalen-1-ylmethylamino)-N-propan-2-yl-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
CID 45218895
(2S,4S)-N-methyl-4-[(4-propan-2-ylphenyl)methylamino]-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
CID 118754861
(2S,4R)-4-[(2,5-difluorophenyl)methylamino]-1-(2,3-dihydro-1H-inden-2-yl)-N-methylpyrrolidine-2-carboxamide
CID 45245777
(2S,4S)-4-acetamido-N-ethyl-1-[1-(2-fluorophenyl)piperidin-4-yl]pyrrolidine-2-carboxamide
CID 72841621
(2S,4S)-1-benzyl-4-[(2,4-difluorophenyl)methylamino]-N-methylpyrrolidine-2-carboxamide
CID 45179273
(2S,4S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(1-propylpiperidin-4-yl)-4-[2-(2,6,6-trimethylcyclohexen-1-yl)ethylamino]pyrrolidine-2-carboxamide
CID 118757388
N-[(2,4-difluorophenyl)methyl]-4-methylpiperazine-2-carboxamide
CID 115178001

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[(2,4-difluorophenyl)methylamino]-N-ethyl-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-4-[(2,4-difluorophenyl)methylamino]-N-ethyl-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide (CID 29089077) is (2S,4S)-4-[(2,4-difluorophenyl)methylamino]-N-ethyl-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-4-[(2,4-difluorophenyl)methylamino]-N-ethyl-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-4-[(2,4-difluorophenyl)methylamino]-N-ethyl-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide is CCCN1CCC(N2C[C@@H](NCc3ccc(F)cc3F)C[C@H]2C(=O)NCC)CC1.
What is the InChIKey of (2S,4S)-4-[(2,4-difluorophenyl)methylamino]-N-ethyl-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide?
The InChIKey is UNCLWMWKBDYKML-RXVVDRJESA-N. The full InChI is InChI=1S/C22H34F2N4O/c1-3-9-27-10-7-19(8-11-27)28-15-18(13-21(28)22(29)25-4-2)26-14-16-5-6-17(23)12-20(16)24/h5-6,12,18-19,21,26H,3-4,7-11,13-15H2,1-2H3,(H,25,29)/t18-,21-/m0/s1.
What are the key properties of (2S,4S)-4-[(2,4-difluorophenyl)methylamino]-N-ethyl-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide?
(2S,4S)-4-[(2,4-difluorophenyl)methylamino]-N-ethyl-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide has a molecular weight of 408.54 g/mol, XLogP of 2.51, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-[(2,4-difluorophenyl)methylamino]-N-ethyl-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 29089077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).