N-[(3R,4S)-1-(2,5-dimethylpyrimidin-4-yl)-4-propan-2-ylpyrrolidin-3-yl]-4,4,4-trifluorobutanamide

C17H25F3N4O — CID 72872037

IUPACN-[(3R,4S)-1-(2,5-dimethylpyrimidin-4-yl)-4-propan-2-ylpyrrolidin-3-yl]-4,4,4-trifluorobutanamide
SMILESCc1ncc(C)c(N2C[C@H](NC(=O)CCC(F)(F)F)[C@@H](C(C)C)C2)n1
InChIInChI=1S/C17H25F3N4O/c1-10(2)13-8-24(16-11(3)7-21-12(4)22-16)9-14(13)23-15(25)5-6-17(18,19)20/h7,10,13-14H,5-6,8-9H2,1-4H3,(H,23,25)/t13-,14+/m1/s1
InChIKeyBLONLQQCHYJHNL-KGLIPLIRSA-N
MW358.41 g/mol
LogP3.01
Rot. Bonds5

About N-[(3R,4S)-1-(2,5-dimethylpyrimidin-4-yl)-4-propan-2-ylpyrrolidin-3-yl]-4,4,4-trifluorobutanamide

N-[(3R,4S)-1-(2,5-dimethylpyrimidin-4-yl)-4-propan-2-ylpyrrolidin-3-yl]-4,4,4-trifluorobutanamide (PubChem CID 72872037) has the molecular formula C17H25F3N4O and a molecular weight of 358.41 g/mol. Its IUPAC name is N-[(3R,4S)-1-(2,5-dimethylpyrimidin-4-yl)-4-propan-2-ylpyrrolidin-3-yl]-4,4,4-trifluorobutanamide.

Molecular Properties

Compound NameN-[(3R,4S)-1-(2,5-dimethylpyrimidin-4-yl)-4-propan-2-ylpyrrolidin-3-yl]-4,4,4-trifluorobutanamide
PubChem CID72872037
Molecular FormulaC17H25F3N4O
Molecular Weight358.41 g/mol
Exact Mass358.20
IUPAC NameN-[(3R,4S)-1-(2,5-dimethylpyrimidin-4-yl)-4-propan-2-ylpyrrolidin-3-yl]-4,4,4-trifluorobutanamide
SMILESCc1ncc(C)c(N2C[C@H](NC(=O)CCC(F)(F)F)[C@@H](C(C)C)C2)n1
InChIInChI=1S/C17H25F3N4O/c1-10(2)13-8-24(16-11(3)7-21-12(4)22-16)9-14(13)23-15(25)5-6-17(18,19)20/h7,10,13-14H,5-6,8-9H2,1-4H3,(H,23,25)/t13-,14+/m1/s1
InChIKeyBLONLQQCHYJHNL-KGLIPLIRSA-N
XLogP3.01
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Launch Full Analysis

Related Compounds

1-Ethyl-4-[(5-ethyl-2-methylpyrimidin-4-yl)amino]pyrrolidin-2-one
CID 50950250
1-(Cyclohexylmethyl)-4-[(5-ethyl-2-methylpyrimidin-4-yl)amino]pyrrolidin-2-one
CID 56885799
N-cyclopentyl-3-{rel-(3S,4R)-3-cyclopropyl-4-[(2-methyl-4-pyrimidinyl)amino]-1-pyrrolidinyl}propanamide dihydrochloride
CID 72867346
3-[(3S,4R)-1-(5-fluoropyrimidin-2-yl)-4-propan-2-ylpyrrolidin-3-yl]-1,1-dimethylurea
CID 72908687
1-(3-{rel-(3S,4R)-3-isopropyl-4-[(2-methyl-4-pyrimidinyl)amino]-1-pyrrolidinyl}-3-oxopropyl)-2-pyrrolidinone hydrochloride
CID 72910944
1-(2-{rel-(3S,4R)-3-isopropyl-4-[(2-methyl-4-pyrimidinyl)amino]-1-pyrrolidinyl}-2-oxoethyl)-2-pyrrolidinone hydrochloride
CID 72921591
(2S)-2-{[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino}-4-methylpentanamide
CID 50978713
N-ethyl-5-{[4-(pyrrolidin-1-ylcarbonyl)piperidin-1-yl]methyl}pyrimidin-2-amine
CID 56712264
(4S)-4-amino-N-ethyl-1-(5-ethyl-2-methylpyrimidin-4-yl)-L-prolinamide
CID 70782458
5-{[(3R*,4S*)-3-amino-4-cyclopropylpyrrolidin-1-yl]carbonyl}-N-methylpyrimidin-2-amine
CID 72844752
N~1~-[rel-(3R,4S)-4-isopropyl-1-(2-methyl-5-propyl-4-pyrimidinyl)-3-pyrrolidinyl]-N~2~-methylglycinamide dihydrochloride
CID 72845468
[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-(2-methylpyrimidin-5-yl)methanone
CID 72891596

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-1-(2,5-dimethylpyrimidin-4-yl)-4-propan-2-ylpyrrolidin-3-yl]-4,4,4-trifluorobutanamide?
The IUPAC name of N-[(3R,4S)-1-(2,5-dimethylpyrimidin-4-yl)-4-propan-2-ylpyrrolidin-3-yl]-4,4,4-trifluorobutanamide (CID 72872037) is N-[(3R,4S)-1-(2,5-dimethylpyrimidin-4-yl)-4-propan-2-ylpyrrolidin-3-yl]-4,4,4-trifluorobutanamide.
What is the SMILES notation for N-[(3R,4S)-1-(2,5-dimethylpyrimidin-4-yl)-4-propan-2-ylpyrrolidin-3-yl]-4,4,4-trifluorobutanamide?
The canonical SMILES for N-[(3R,4S)-1-(2,5-dimethylpyrimidin-4-yl)-4-propan-2-ylpyrrolidin-3-yl]-4,4,4-trifluorobutanamide is Cc1ncc(C)c(N2C[C@H](NC(=O)CCC(F)(F)F)[C@@H](C(C)C)C2)n1.
What is the InChIKey of N-[(3R,4S)-1-(2,5-dimethylpyrimidin-4-yl)-4-propan-2-ylpyrrolidin-3-yl]-4,4,4-trifluorobutanamide?
The InChIKey is BLONLQQCHYJHNL-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H25F3N4O/c1-10(2)13-8-24(16-11(3)7-21-12(4)22-16)9-14(13)23-15(25)5-6-17(18,19)20/h7,10,13-14H,5-6,8-9H2,1-4H3,(H,23,25)/t13-,14+/m1/s1.
What are the key properties of N-[(3R,4S)-1-(2,5-dimethylpyrimidin-4-yl)-4-propan-2-ylpyrrolidin-3-yl]-4,4,4-trifluorobutanamide?
N-[(3R,4S)-1-(2,5-dimethylpyrimidin-4-yl)-4-propan-2-ylpyrrolidin-3-yl]-4,4,4-trifluorobutanamide has a molecular weight of 358.41 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-1-(2,5-dimethylpyrimidin-4-yl)-4-propan-2-ylpyrrolidin-3-yl]-4,4,4-trifluorobutanamide is sourced from PubChem (CID 72872037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).