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

C22H21F2N3OS — CID 134805041

IUPAC(3R,5R)-N,5-bis(4-fluorophenyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxamide
SMILESCc1nc(CN2C[C@H](C(=O)Nc3ccc(F)cc3)C[C@@H]2c2ccc(F)cc2)cs1
InChIInChI=1S/C22H21F2N3OS/c1-14-25-20(13-29-14)12-27-11-16(10-21(27)15-2-4-17(23)5-3-15)22(28)26-19-8-6-18(24)7-9-19/h2-9,13,16,21H,10-12H2,1H3,(H,26,28)/t16-,21-/m1/s1
InChIKeyDPQUQKCRUAKPQI-IIBYNOLFSA-N
MW413.49 g/mol
LogP4.93
Rot. Bonds5

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

(3R,5R)-N,5-bis(4-fluorophenyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxamide (PubChem CID 134805041) has the molecular formula C22H21F2N3OS and a molecular weight of 413.49 g/mol. Its IUPAC name is (3R,5R)-N,5-bis(4-fluorophenyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,5R)-N,5-bis(4-fluorophenyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxamide
PubChem CID134805041
Molecular FormulaC22H21F2N3OS
Molecular Weight413.49 g/mol
Exact Mass413.14
IUPAC Name(3R,5R)-N,5-bis(4-fluorophenyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxamide
SMILESCc1nc(CN2C[C@H](C(=O)Nc3ccc(F)cc3)C[C@@H]2c2ccc(F)cc2)cs1
InChIInChI=1S/C22H21F2N3OS/c1-14-25-20(13-29-14)12-27-11-16(10-21(27)15-2-4-17(23)5-3-15)22(28)26-19-8-6-18(24)7-9-19/h2-9,13,16,21H,10-12H2,1H3,(H,26,28)/t16-,21-/m1/s1
InChIKeyDPQUQKCRUAKPQI-IIBYNOLFSA-N
XLogP4.93
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.49
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclohexyl-2-(3-fluoro-N-[2-(1,3-thiazol-4-yl)acetyl]anilino)-2-(2-methylphenyl)acetamide
CID 68056459
(2S)-N-(4-fluorophenyl)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxamide
CID 154636967
N-[2-(2,6-difluoroanilino)-2-oxoethyl]-N-ethyl-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
CID 24979766
(3S)-1-[(3,4-difluorophenyl)methyl]-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide
CID 25381372
3-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylamino]phenyl]-N-propan-2-ylpropanamide
CID 44409670
trans-(1S,2S)-2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylamino]phenyl]-N-propan-2-ylcyclopropane-1-carboxamide
CID 44409843
trans-(1S,2S)-2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylamino]phenyl]-N-pyrrolidin-3-ylcyclopropane-1-carboxamide
CID 44409883
1-(3,4-difluorobenzyl)-N-[4-(1,3-thiazol-4-yl)phenyl]-3-piperidinecarboxamide
CID 45203130
trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-2-(4-methyl-1,3-thiazol-2-yl)-N-(4-phenylphenyl)cyclopropane-1-carboxamide
CID 118727643
(3R,5R)-5-(4-fluorophenyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-phenylpyrrolidine-3-carboxamide
CID 134805421
4-[(3,4-difluorophenyl)methyl]-N-[[4-(dimethylamino)phenyl]methyl]-1,3-thiazole-2-carboxamide
CID 145966135
2-[(3,4-difluorophenyl)methyl]-N-[[4-(dimethylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide
CID 145976855

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-N,5-bis(4-fluorophenyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R,5R)-N,5-bis(4-fluorophenyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxamide (CID 134805041) is (3R,5R)-N,5-bis(4-fluorophenyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,5R)-N,5-bis(4-fluorophenyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,5R)-N,5-bis(4-fluorophenyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxamide is Cc1nc(CN2C[C@H](C(=O)Nc3ccc(F)cc3)C[C@@H]2c2ccc(F)cc2)cs1.
What is the InChIKey of (3R,5R)-N,5-bis(4-fluorophenyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxamide?
The InChIKey is DPQUQKCRUAKPQI-IIBYNOLFSA-N. The full InChI is InChI=1S/C22H21F2N3OS/c1-14-25-20(13-29-14)12-27-11-16(10-21(27)15-2-4-17(23)5-3-15)22(28)26-19-8-6-18(24)7-9-19/h2-9,13,16,21H,10-12H2,1H3,(H,26,28)/t16-,21-/m1/s1.
What are the key properties of (3R,5R)-N,5-bis(4-fluorophenyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxamide?
(3R,5R)-N,5-bis(4-fluorophenyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxamide has a molecular weight of 413.49 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-N,5-bis(4-fluorophenyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 134805041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).