N-[2-[(2R,3R,4S)-2-(2,2-dimethylpropyl)-4-(2-fluoro-3-methylphenyl)pyrrolidin-3-yl]-5-methylphenyl]formamide

C24H31FN2O — CID 155066447

IUPACN-[2-[(2R,3R,4S)-2-(2,2-dimethylpropyl)-4-(2-fluoro-3-methylphenyl)pyrrolidin-3-yl]-5-methylphenyl]formamide
SMILESCc1ccc([C@H]2[C@@H](c3cccc(C)c3F)CN[C@@H]2CC(C)(C)C)c(NC=O)c1
InChIInChI=1S/C24H31FN2O/c1-15-9-10-18(20(11-15)27-14-28)22-19(13-26-21(22)12-24(3,4)5)17-8-6-7-16(2)23(17)25/h6-11,14,19,21-22,26H,12-13H2,1-5H3,(H,27,28)/t19-,21-,22+/m1/s1
InChIKeyDOIBJOXAZIZZQX-FCEUIQTBSA-N
MW382.52 g/mol
LogP5.29
Rot. Bonds5

About N-[2-[(2R,3R,4S)-2-(2,2-dimethylpropyl)-4-(2-fluoro-3-methylphenyl)pyrrolidin-3-yl]-5-methylphenyl]formamide

N-[2-[(2R,3R,4S)-2-(2,2-dimethylpropyl)-4-(2-fluoro-3-methylphenyl)pyrrolidin-3-yl]-5-methylphenyl]formamide (PubChem CID 155066447) has the molecular formula C24H31FN2O and a molecular weight of 382.52 g/mol. Its IUPAC name is N-[2-[(2R,3R,4S)-2-(2,2-dimethylpropyl)-4-(2-fluoro-3-methylphenyl)pyrrolidin-3-yl]-5-methylphenyl]formamide.

Molecular Properties

Compound NameN-[2-[(2R,3R,4S)-2-(2,2-dimethylpropyl)-4-(2-fluoro-3-methylphenyl)pyrrolidin-3-yl]-5-methylphenyl]formamide
PubChem CID155066447
Molecular FormulaC24H31FN2O
Molecular Weight382.52 g/mol
Exact Mass382.24
IUPAC NameN-[2-[(2R,3R,4S)-2-(2,2-dimethylpropyl)-4-(2-fluoro-3-methylphenyl)pyrrolidin-3-yl]-5-methylphenyl]formamide
SMILESCc1ccc([C@H]2[C@@H](c3cccc(C)c3F)CN[C@@H]2CC(C)(C)C)c(NC=O)c1
InChIInChI=1S/C24H31FN2O/c1-15-9-10-18(20(11-15)27-14-28)22-19(13-26-21(22)12-24(3,4)5)17-8-6-7-16(2)23(17)25/h6-11,14,19,21-22,26H,12-13H2,1-5H3,(H,27,28)/t19-,21-,22+/m1/s1
InChIKeyDOIBJOXAZIZZQX-FCEUIQTBSA-N
XLogP5.29
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.52
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-3-fluorobenzene;(4S)-4-(3-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile;ethyl 4-formamido-3-methoxybenzoate
CID 144686450
N-(2,5-dimethylphenyl)formamide;methane
CID 143644510
4-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-2-(3-fluoro-2,2-dimethylpropyl)pyrrolidine-3-carboxamide;4-formamido-3-methoxybenzoic acid
CID 145021336
4-(3-chloro-2-fluorophenyl)-2-(2,2-dimethylbut-3-enyl)pyrrolidin-3-amine
CID 129059432
N-[5-chloro-2-[(3R,4S)-4-(3-chloro-2-fluorophenyl)pyrrolidin-3-yl]-4-fluorophenyl]formamide;2,2-dimethylpropane;N-[5-hydroxy-4-(hydroxymethyl)pentyl]formamide
CID 143648327
4-(3-chloro-2-fluorophenyl)-2-(2-ethyl-2-methylbutyl)pyrrolidine-3-carbonitrile
CID 129059689
(3S)-4-(2-fluoro-4-methylphenyl)-3-methylpyrrolidine-2-carbaldehyde
CID 176968946
6-methyltricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-2-carbaldehyde
CID 139402521
4-(3-chloro-2-fluorophenyl)-2-(2-methyl-2-phenylpropyl)pyrrolidine-3-carbonitrile
CID 129059448
(2S)-2-(2-fluoro-3-methylphenyl)azetidine
CID 131182197
N-(4-methyl-2-methylsulfanylphenyl)formamide
CID 134474586
N-(5-methyl-2-propan-2-ylsulfanylphenyl)formamide
CID 166899873

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2R,3R,4S)-2-(2,2-dimethylpropyl)-4-(2-fluoro-3-methylphenyl)pyrrolidin-3-yl]-5-methylphenyl]formamide?
The IUPAC name of N-[2-[(2R,3R,4S)-2-(2,2-dimethylpropyl)-4-(2-fluoro-3-methylphenyl)pyrrolidin-3-yl]-5-methylphenyl]formamide (CID 155066447) is N-[2-[(2R,3R,4S)-2-(2,2-dimethylpropyl)-4-(2-fluoro-3-methylphenyl)pyrrolidin-3-yl]-5-methylphenyl]formamide.
What is the SMILES notation for N-[2-[(2R,3R,4S)-2-(2,2-dimethylpropyl)-4-(2-fluoro-3-methylphenyl)pyrrolidin-3-yl]-5-methylphenyl]formamide?
The canonical SMILES for N-[2-[(2R,3R,4S)-2-(2,2-dimethylpropyl)-4-(2-fluoro-3-methylphenyl)pyrrolidin-3-yl]-5-methylphenyl]formamide is Cc1ccc([C@H]2[C@@H](c3cccc(C)c3F)CN[C@@H]2CC(C)(C)C)c(NC=O)c1.
What is the InChIKey of N-[2-[(2R,3R,4S)-2-(2,2-dimethylpropyl)-4-(2-fluoro-3-methylphenyl)pyrrolidin-3-yl]-5-methylphenyl]formamide?
The InChIKey is DOIBJOXAZIZZQX-FCEUIQTBSA-N. The full InChI is InChI=1S/C24H31FN2O/c1-15-9-10-18(20(11-15)27-14-28)22-19(13-26-21(22)12-24(3,4)5)17-8-6-7-16(2)23(17)25/h6-11,14,19,21-22,26H,12-13H2,1-5H3,(H,27,28)/t19-,21-,22+/m1/s1.
What are the key properties of N-[2-[(2R,3R,4S)-2-(2,2-dimethylpropyl)-4-(2-fluoro-3-methylphenyl)pyrrolidin-3-yl]-5-methylphenyl]formamide?
N-[2-[(2R,3R,4S)-2-(2,2-dimethylpropyl)-4-(2-fluoro-3-methylphenyl)pyrrolidin-3-yl]-5-methylphenyl]formamide has a molecular weight of 382.52 g/mol, XLogP of 5.29, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2R,3R,4S)-2-(2,2-dimethylpropyl)-4-(2-fluoro-3-methylphenyl)pyrrolidin-3-yl]-5-methylphenyl]formamide is sourced from PubChem (CID 155066447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).