(2S)-2-[cyanomethyl-[2,2,2-trifluoro-1-[4-[4-(2-fluoroethyl)piperazine-1-carbonyl]phenyl]ethyl]amino]-4-methylpentanamide

C23H31F4N5O2 — CID 87345604

IUPAC(2S)-2-[cyanomethyl-[2,2,2-trifluoro-1-[4-[4-(2-fluoroethyl)piperazine-1-carbonyl]phenyl]ethyl]amino]-4-methylpentanamide
SMILESCC(C)C[C@@H](C(N)=O)N(CC#N)C(c1ccc(C(=O)N2CCN(CCF)CC2)cc1)C(F)(F)F
InChIInChI=1S/C23H31F4N5O2/c1-16(2)15-19(21(29)33)32(10-8-28)20(23(25,26)27)17-3-5-18(6-4-17)22(34)31-13-11-30(9-7-24)12-14-31/h3-6,16,19-20H,7,9-15H2,1-2H3,(H2,29,33)/t19-,20?/m0/s1
InChIKeyVXWUHXATMZRVML-XJDOXCRVSA-N
MW485.53 g/mol
LogP2.74
Rot. Bonds10

About (2S)-2-[cyanomethyl-[2,2,2-trifluoro-1-[4-[4-(2-fluoroethyl)piperazine-1-carbonyl]phenyl]ethyl]amino]-4-methylpentanamide

(2S)-2-[cyanomethyl-[2,2,2-trifluoro-1-[4-[4-(2-fluoroethyl)piperazine-1-carbonyl]phenyl]ethyl]amino]-4-methylpentanamide (PubChem CID 87345604) has the molecular formula C23H31F4N5O2 and a molecular weight of 485.53 g/mol. Its IUPAC name is (2S)-2-[cyanomethyl-[2,2,2-trifluoro-1-[4-[4-(2-fluoroethyl)piperazine-1-carbonyl]phenyl]ethyl]amino]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-[cyanomethyl-[2,2,2-trifluoro-1-[4-[4-(2-fluoroethyl)piperazine-1-carbonyl]phenyl]ethyl]amino]-4-methylpentanamide
PubChem CID87345604
Molecular FormulaC23H31F4N5O2
Molecular Weight485.53 g/mol
Exact Mass485.24
IUPAC Name(2S)-2-[cyanomethyl-[2,2,2-trifluoro-1-[4-[4-(2-fluoroethyl)piperazine-1-carbonyl]phenyl]ethyl]amino]-4-methylpentanamide
SMILESCC(C)C[C@@H](C(N)=O)N(CC#N)C(c1ccc(C(=O)N2CCN(CCF)CC2)cc1)C(F)(F)F
InChIInChI=1S/C23H31F4N5O2/c1-16(2)15-19(21(29)33)32(10-8-28)20(23(25,26)27)17-3-5-18(6-4-17)22(34)31-13-11-30(9-7-24)12-14-31/h3-6,16,19-20H,7,9-15H2,1-2H3,(H2,29,33)/t19-,20?/m0/s1
InChIKeyVXWUHXATMZRVML-XJDOXCRVSA-N
XLogP2.74
TPSA93.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.53
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-tert-butylphenyl)-[4-(2-fluoroethyl)piperazin-1-yl]methanone
CID 88873532
(2S)-N-(cyanomethyl)-4-methyl-2-[[2,2,2-trifluoro-1-[4-[4-(2-hydroxy-2-methylpropyl)piperazine-1-carbonyl]phenyl]ethyl]amino]pentanamide
CID 87345176
(2S)-2-amino-4-methyl-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]pentan-1-one
CID 119729298
[4-(2-chloroethyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 63395121
[4-(2-hydroxyethyl)piperazin-1-yl]-(4-propan-2-ylphenyl)methanone chloride
CID 53312695
(2S)-2-[cyanomethyl-[(S)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[4-(trifluoromethoxy)phenyl]methyl]amino]-4-methylpentanamide
CID 87345474
2-amino-1-[4-(2-fluoroethyl)piperazin-1-yl]propan-1-one
CID 59935068
(2S)-2-amino-4-methyl-1-[4-(4-methylbenzoyl)piperazin-1-yl]pentan-1-one
CID 119708731
[4-(2-chloroethyl)-1,4-diazepan-1-yl]-(4-propan-2-ylphenyl)methanone
CID 63394284
(2S)-2-amino-1-[4-(4-ethylbenzoyl)piperazin-1-yl]-4-methylpentan-1-one
CID 119730005
(4-ethylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 2422199
2-[4-(4-fluorobenzoyl)piperazin-1-yl]acetonitrile
CID 28705306

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[cyanomethyl-[2,2,2-trifluoro-1-[4-[4-(2-fluoroethyl)piperazine-1-carbonyl]phenyl]ethyl]amino]-4-methylpentanamide?
The IUPAC name of (2S)-2-[cyanomethyl-[2,2,2-trifluoro-1-[4-[4-(2-fluoroethyl)piperazine-1-carbonyl]phenyl]ethyl]amino]-4-methylpentanamide (CID 87345604) is (2S)-2-[cyanomethyl-[2,2,2-trifluoro-1-[4-[4-(2-fluoroethyl)piperazine-1-carbonyl]phenyl]ethyl]amino]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-[cyanomethyl-[2,2,2-trifluoro-1-[4-[4-(2-fluoroethyl)piperazine-1-carbonyl]phenyl]ethyl]amino]-4-methylpentanamide?
The canonical SMILES for (2S)-2-[cyanomethyl-[2,2,2-trifluoro-1-[4-[4-(2-fluoroethyl)piperazine-1-carbonyl]phenyl]ethyl]amino]-4-methylpentanamide is CC(C)C[C@@H](C(N)=O)N(CC#N)C(c1ccc(C(=O)N2CCN(CCF)CC2)cc1)C(F)(F)F.
What is the InChIKey of (2S)-2-[cyanomethyl-[2,2,2-trifluoro-1-[4-[4-(2-fluoroethyl)piperazine-1-carbonyl]phenyl]ethyl]amino]-4-methylpentanamide?
The InChIKey is VXWUHXATMZRVML-XJDOXCRVSA-N. The full InChI is InChI=1S/C23H31F4N5O2/c1-16(2)15-19(21(29)33)32(10-8-28)20(23(25,26)27)17-3-5-18(6-4-17)22(34)31-13-11-30(9-7-24)12-14-31/h3-6,16,19-20H,7,9-15H2,1-2H3,(H2,29,33)/t19-,20?/m0/s1.
What are the key properties of (2S)-2-[cyanomethyl-[2,2,2-trifluoro-1-[4-[4-(2-fluoroethyl)piperazine-1-carbonyl]phenyl]ethyl]amino]-4-methylpentanamide?
(2S)-2-[cyanomethyl-[2,2,2-trifluoro-1-[4-[4-(2-fluoroethyl)piperazine-1-carbonyl]phenyl]ethyl]amino]-4-methylpentanamide has a molecular weight of 485.53 g/mol, XLogP of 2.74, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[cyanomethyl-[2,2,2-trifluoro-1-[4-[4-(2-fluoroethyl)piperazine-1-carbonyl]phenyl]ethyl]amino]-4-methylpentanamide is sourced from PubChem (CID 87345604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).