(2S,4R)-4-fluoro-N-[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]pyrrolidine-2-carboxamide

C22H24F2N2O — CID 165139864

IUPAC(2S,4R)-4-fluoro-N-[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]pyrrolidine-2-carboxamide
SMILESCC1(c2ccc([C@@H](NC(=O)[C@@H]3C[C@@H](F)CN3)c3ccccc3)cc2F)CC1
InChIInChI=1S/C22H24F2N2O/c1-22(9-10-22)17-8-7-15(11-18(17)24)20(14-5-3-2-4-6-14)26-21(27)19-12-16(23)13-25-19/h2-8,11,16,19-20,25H,9-10,12-13H2,1H3,(H,26,27)/t16-,19+,20+/m1/s1
InChIKeyFOUSFCLFRUDBPM-UXPWSPDFSA-N
MW370.44 g/mol
LogP3.78
Rot. Bonds5

About (2S,4R)-4-fluoro-N-[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]pyrrolidine-2-carboxamide

(2S,4R)-4-fluoro-N-[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]pyrrolidine-2-carboxamide (PubChem CID 165139864) has the molecular formula C22H24F2N2O and a molecular weight of 370.44 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-N-[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-fluoro-N-[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]pyrrolidine-2-carboxamide
PubChem CID165139864
Molecular FormulaC22H24F2N2O
Molecular Weight370.44 g/mol
Exact Mass370.19
IUPAC Name(2S,4R)-4-fluoro-N-[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]pyrrolidine-2-carboxamide
SMILESCC1(c2ccc([C@@H](NC(=O)[C@@H]3C[C@@H](F)CN3)c3ccccc3)cc2F)CC1
InChIInChI=1S/C22H24F2N2O/c1-22(9-10-22)17-8-7-15(11-18(17)24)20(14-5-3-2-4-6-14)26-21(27)19-12-16(23)13-25-19/h2-8,11,16,19-20,25H,9-10,12-13H2,1H3,(H,26,27)/t16-,19+,20+/m1/s1
InChIKeyFOUSFCLFRUDBPM-UXPWSPDFSA-N
XLogP3.78
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.44
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,4R)-4-fluoro-N-[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]pyrrolidin-1-ium-2-carboxamide
CID 170519157
(2S,4R)-1-[2-(2,3-dihydro-1H-triazol-4-yl)acetyl]-4-fluoro-N-[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]pyrrolidine-2-carboxamide
CID 171097517
(2S,4R)-4-fluoro-N-[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide
CID 165139529
(2S,4R)-1-[2-(benzimidazol-1-yl)propanoyl]-4-fluoro-N-[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]pyrrolidine-2-carboxamide
CID 165139477
4-fluoro-N-[(4-methyl-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide
CID 175570286
(2R)-4-fluoro-N-[(4-methyl-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide
CID 175570288
(2R)-4-fluoro-N-[(4-methyl-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide;hydrochloride
CID 175570287
(2S,4R)-N-[(R)-(2-amino-3-pyridinyl)-(3-fluoro-4-propan-2-ylphenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride
CID 175772816
N-[[5-(3,3-difluorocyclobutyl)-2-pyridinyl]-phenylmethyl]-4-fluoropyrrolidine-2-carboxamide
CID 175570263
4-[(1S)-1-[[(2R,4S)-4-fluoropyrrolidine-2-carbonyl]amino]ethyl]benzoic acid
CID 71204704
(2S,4R)-N-[(S)-(3,5-difluoro-4-propan-2-ylphenyl)-phenylmethyl]-4-fluoropyrrolidin-1-ium-2-carboxamide
CID 170519071
N-[1-(3,4-difluorophenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 43702101

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-fluoro-N-[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-fluoro-N-[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]pyrrolidine-2-carboxamide (CID 165139864) is (2S,4R)-4-fluoro-N-[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-fluoro-N-[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-fluoro-N-[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]pyrrolidine-2-carboxamide is CC1(c2ccc([C@@H](NC(=O)[C@@H]3C[C@@H](F)CN3)c3ccccc3)cc2F)CC1.
What is the InChIKey of (2S,4R)-4-fluoro-N-[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]pyrrolidine-2-carboxamide?
The InChIKey is FOUSFCLFRUDBPM-UXPWSPDFSA-N. The full InChI is InChI=1S/C22H24F2N2O/c1-22(9-10-22)17-8-7-15(11-18(17)24)20(14-5-3-2-4-6-14)26-21(27)19-12-16(23)13-25-19/h2-8,11,16,19-20,25H,9-10,12-13H2,1H3,(H,26,27)/t16-,19+,20+/m1/s1.
What are the key properties of (2S,4R)-4-fluoro-N-[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-fluoro-N-[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]pyrrolidine-2-carboxamide has a molecular weight of 370.44 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-fluoro-N-[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165139864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).