N-[4-[(3S)-3-[[5-chloro-4-(trifluoromethyl)pyrimidin-2-yl]methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide

C20H18ClF3N4O2 — CID 169426722

IUPACN-[4-[(3S)-3-[[5-chloro-4-(trifluoromethyl)pyrimidin-2-yl]methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Cc3ncc(Cl)c(C(F)(F)F)n3)C2)cc1
InChIInChI=1S/C20H18ClF3N4O2/c1-2-17(29)26-14-5-3-13(4-6-14)19(30)28-8-7-12(11-28)9-16-25-10-15(21)18(27-16)20(22,23)24/h2-6,10,12H,1,7-9,11H2,(H,26,29)/t12-/m0/s1
InChIKeyKFMXDIWHFXJVKT-LBPRGKRZSA-N
MW438.84 g/mol
LogP3.98
Rot. Bonds5

About N-[4-[(3S)-3-[[5-chloro-4-(trifluoromethyl)pyrimidin-2-yl]methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide

N-[4-[(3S)-3-[[5-chloro-4-(trifluoromethyl)pyrimidin-2-yl]methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide (PubChem CID 169426722) has the molecular formula C20H18ClF3N4O2 and a molecular weight of 438.84 g/mol. Its IUPAC name is N-[4-[(3S)-3-[[5-chloro-4-(trifluoromethyl)pyrimidin-2-yl]methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[(3S)-3-[[5-chloro-4-(trifluoromethyl)pyrimidin-2-yl]methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
PubChem CID169426722
Molecular FormulaC20H18ClF3N4O2
Molecular Weight438.84 g/mol
Exact Mass438.11
IUPAC NameN-[4-[(3S)-3-[[5-chloro-4-(trifluoromethyl)pyrimidin-2-yl]methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Cc3ncc(Cl)c(C(F)(F)F)n3)C2)cc1
InChIInChI=1S/C20H18ClF3N4O2/c1-2-17(29)26-14-5-3-13(4-6-14)19(30)28-8-7-12(11-28)9-16-25-10-15(21)18(27-16)20(22,23)24/h2-6,10,12H,1,7-9,11H2,(H,26,29)/t12-/m0/s1
InChIKeyKFMXDIWHFXJVKT-LBPRGKRZSA-N
XLogP3.98
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.84
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(3S)-3-[(6-fluoroquinazolin-2-yl)methyl]piperidine-1-carbonyl]phenyl]prop-2-enamide
CID 162185028
N-[4-[(3S)-3-(isoquinolin-3-ylmethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
CID 158078331
N-[4-[(3S)-3-[(7-fluoroquinazolin-2-yl)methyl]piperidine-1-carbonyl]phenyl]prop-2-enamide
CID 158352052
(E)-N-[4-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide
CID 159250541
N-[4-[3-[(5-chloro-4-ethoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
CID 153314257
N-[3-methoxy-4-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
CID 160604116
2-methylidene-N-[4-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]phenyl]butanamide
CID 159441023
N-[4-[3-[(E)-[4-(azetidin-1-yl)-5-chloropyrimidin-2-yl]iminomethyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
CID 153387536
(4-aminophenyl)-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidin-1-yl]methanone
CID 159950056
tert-butyl (3S)-3-[(4-cyclopropyloxy-5-methylpyrimidin-2-yl)methyl]pyrrolidine-1-carboxylate;2-chloro-4-cyclopropyloxy-5-methylpyrimidine;cyclopropanol;N-[4-[(3S)-3-[(4-cyclopropyloxy-5-methylpyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;4-cyclopropyloxy-5-methyl-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;2,4-dichloro-5-methylpyrimidine;4-(prop-2-enoylamino)benzoic acid;hydrochloride
CID 160893090
N-[4-[3-[[5-chloro-4-deuterio-6-(dimethylamino)-1H-pyrimidin-2-ylidene]amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
CID 153314205
N-[4-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide;5-(trifluoromethyl)pyrimidin-2-amine
CID 153387592

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3S)-3-[[5-chloro-4-(trifluoromethyl)pyrimidin-2-yl]methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide?
The IUPAC name of N-[4-[(3S)-3-[[5-chloro-4-(trifluoromethyl)pyrimidin-2-yl]methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide (CID 169426722) is N-[4-[(3S)-3-[[5-chloro-4-(trifluoromethyl)pyrimidin-2-yl]methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[(3S)-3-[[5-chloro-4-(trifluoromethyl)pyrimidin-2-yl]methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[4-[(3S)-3-[[5-chloro-4-(trifluoromethyl)pyrimidin-2-yl]methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Cc3ncc(Cl)c(C(F)(F)F)n3)C2)cc1.
What is the InChIKey of N-[4-[(3S)-3-[[5-chloro-4-(trifluoromethyl)pyrimidin-2-yl]methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide?
The InChIKey is KFMXDIWHFXJVKT-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H18ClF3N4O2/c1-2-17(29)26-14-5-3-13(4-6-14)19(30)28-8-7-12(11-28)9-16-25-10-15(21)18(27-16)20(22,23)24/h2-6,10,12H,1,7-9,11H2,(H,26,29)/t12-/m0/s1.
What are the key properties of N-[4-[(3S)-3-[[5-chloro-4-(trifluoromethyl)pyrimidin-2-yl]methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide?
N-[4-[(3S)-3-[[5-chloro-4-(trifluoromethyl)pyrimidin-2-yl]methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide has a molecular weight of 438.84 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3S)-3-[[5-chloro-4-(trifluoromethyl)pyrimidin-2-yl]methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide is sourced from PubChem (CID 169426722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).