(2S)-1-[(4S)-1-(3,5-dimethoxy-4-phenylmethoxybenzoyl)-4-(trifluoromethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile

C27H28F3N3O5 — CID 162561151

IUPAC(2S)-1-[(4S)-1-(3,5-dimethoxy-4-phenylmethoxybenzoyl)-4-(trifluoromethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
SMILESCOc1cc(C(=O)N2C[C@@H](C(F)(F)F)CC2C(=O)N2CCC[C@H]2C#N)cc(OC)c1OCc1ccccc1
InChIInChI=1S/C27H28F3N3O5/c1-36-22-11-18(12-23(37-2)24(22)38-16-17-7-4-3-5-8-17)25(34)33-15-19(27(28,29)30)13-21(33)26(35)32-10-6-9-20(32)14-31/h3-5,7-8,11-12,19-21H,6,9-10,13,15-16H2,1-2H3/t19-,20-,21?/m0/s1
InChIKeyNGNSKOONGZXUQW-AHTKWCMKSA-N
MW531.53 g/mol
LogP4.19
Rot. Bonds7

About (2S)-1-[(4S)-1-(3,5-dimethoxy-4-phenylmethoxybenzoyl)-4-(trifluoromethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile

(2S)-1-[(4S)-1-(3,5-dimethoxy-4-phenylmethoxybenzoyl)-4-(trifluoromethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile (PubChem CID 162561151) has the molecular formula C27H28F3N3O5 and a molecular weight of 531.53 g/mol. Its IUPAC name is (2S)-1-[(4S)-1-(3,5-dimethoxy-4-phenylmethoxybenzoyl)-4-(trifluoromethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[(4S)-1-(3,5-dimethoxy-4-phenylmethoxybenzoyl)-4-(trifluoromethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
PubChem CID162561151
Molecular FormulaC27H28F3N3O5
Molecular Weight531.53 g/mol
Exact Mass531.20
IUPAC Name(2S)-1-[(4S)-1-(3,5-dimethoxy-4-phenylmethoxybenzoyl)-4-(trifluoromethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
SMILESCOc1cc(C(=O)N2C[C@@H](C(F)(F)F)CC2C(=O)N2CCC[C@H]2C#N)cc(OC)c1OCc1ccccc1
InChIInChI=1S/C27H28F3N3O5/c1-36-22-11-18(12-23(37-2)24(22)38-16-17-7-4-3-5-8-17)25(34)33-15-19(27(28,29)30)13-21(33)26(35)32-10-6-9-20(32)14-31/h3-5,7-8,11-12,19-21H,6,9-10,13,15-16H2,1-2H3/t19-,20-,21?/m0/s1
InChIKeyNGNSKOONGZXUQW-AHTKWCMKSA-N
XLogP4.19
TPSA92.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.53
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-1-[(2S,4R)-1-(3,5-dimethoxy-4-phenylmethoxybenzoyl)-4-fluoropyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
CID 75201646
1-[(2S,4R)-1-(3,5-dimethoxy-4-phenylmethoxybenzoyl)-4-methoxypyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
CID 90121897
1-(3,5-dimethoxy-4-phenylmethoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 119355480
cyclobutyl-[4-(3,5-dimethoxy-4-phenylmethoxybenzoyl)piperazin-1-yl]methanone
CID 56511756
(3,5-dimethoxy-4-phenylmethoxyphenyl)-pyrrolidin-1-ylmethanone
CID 826425
(2S)-1-[(4R)-1-(3,5-difluoro-4-phenylmethoxybenzoyl)-4-fluoro-2-methylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
CID 170062506
[1-(3,5-dimethoxy-4-phenylmethoxybenzoyl)piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 55949947
(4-cyclopentylpiperazin-1-yl)-(3,5-dimethoxy-4-phenylmethoxyphenyl)methanone
CID 55584698
[(3R)-3-aminopyrrolidin-1-yl]-(3,5-dimethoxy-4-phenylmethoxyphenyl)methanone;hydrochloride
CID 119412235
benzyl (2S)-2-cyanopiperidine-1-carboxylate
CID 27281979
3,5-dimethoxy-4-phenylmethoxybenzoic acid;3,5-dimethoxy-4-phenylmethoxybenzoyl chloride
CID 159259540
1-[1-(3,5-dimethoxy-4-phenylmethoxyphenyl)ethyl]pyrrolidine-2-carboxylic acid
CID 4264980

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(4S)-1-(3,5-dimethoxy-4-phenylmethoxybenzoyl)-4-(trifluoromethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[(4S)-1-(3,5-dimethoxy-4-phenylmethoxybenzoyl)-4-(trifluoromethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile (CID 162561151) is (2S)-1-[(4S)-1-(3,5-dimethoxy-4-phenylmethoxybenzoyl)-4-(trifluoromethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[(4S)-1-(3,5-dimethoxy-4-phenylmethoxybenzoyl)-4-(trifluoromethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[(4S)-1-(3,5-dimethoxy-4-phenylmethoxybenzoyl)-4-(trifluoromethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile is COc1cc(C(=O)N2C[C@@H](C(F)(F)F)CC2C(=O)N2CCC[C@H]2C#N)cc(OC)c1OCc1ccccc1.
What is the InChIKey of (2S)-1-[(4S)-1-(3,5-dimethoxy-4-phenylmethoxybenzoyl)-4-(trifluoromethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The InChIKey is NGNSKOONGZXUQW-AHTKWCMKSA-N. The full InChI is InChI=1S/C27H28F3N3O5/c1-36-22-11-18(12-23(37-2)24(22)38-16-17-7-4-3-5-8-17)25(34)33-15-19(27(28,29)30)13-21(33)26(35)32-10-6-9-20(32)14-31/h3-5,7-8,11-12,19-21H,6,9-10,13,15-16H2,1-2H3/t19-,20-,21?/m0/s1.
What are the key properties of (2S)-1-[(4S)-1-(3,5-dimethoxy-4-phenylmethoxybenzoyl)-4-(trifluoromethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
(2S)-1-[(4S)-1-(3,5-dimethoxy-4-phenylmethoxybenzoyl)-4-(trifluoromethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile has a molecular weight of 531.53 g/mol, XLogP of 4.19, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(4S)-1-(3,5-dimethoxy-4-phenylmethoxybenzoyl)-4-(trifluoromethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 162561151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).