(2S)-4-[[4-[[4-(4-fluoroanilino)piperidine-1-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid

C26H34FN5O3 — CID 66670776

IUPAC(2S)-4-[[4-[[4-(4-fluoroanilino)piperidine-1-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid
SMILESC[C@H]1CN(Cc2ccc(N(C)C(=O)N3CCC(Nc4ccc(F)cc4)CC3)cc2)CCN1C(=O)O
InChIInChI=1S/C26H34FN5O3/c1-19-17-30(15-16-32(19)26(34)35)18-20-3-9-24(10-4-20)29(2)25(33)31-13-11-23(12-14-31)28-22-7-5-21(27)6-8-22/h3-10,19,23,28H,11-18H2,1-2H3,(H,34,35)/t19-/m0/s1
InChIKeyAFXVZYWVQAOAPM-IBGZPJMESA-N
MW483.59 g/mol
LogP4.14
Rot. Bonds5

About (2S)-4-[[4-[[4-(4-fluoroanilino)piperidine-1-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid

(2S)-4-[[4-[[4-(4-fluoroanilino)piperidine-1-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid (PubChem CID 66670776) has the molecular formula C26H34FN5O3 and a molecular weight of 483.59 g/mol. Its IUPAC name is (2S)-4-[[4-[[4-(4-fluoroanilino)piperidine-1-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-[[4-[[4-(4-fluoroanilino)piperidine-1-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid
PubChem CID66670776
Molecular FormulaC26H34FN5O3
Molecular Weight483.59 g/mol
Exact Mass483.26
IUPAC Name(2S)-4-[[4-[[4-(4-fluoroanilino)piperidine-1-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid
SMILESC[C@H]1CN(Cc2ccc(N(C)C(=O)N3CCC(Nc4ccc(F)cc4)CC3)cc2)CCN1C(=O)O
InChIInChI=1S/C26H34FN5O3/c1-19-17-30(15-16-32(19)26(34)35)18-20-3-9-24(10-4-20)29(2)25(33)31-13-11-23(12-14-31)28-22-7-5-21(27)6-8-22/h3-10,19,23,28H,11-18H2,1-2H3,(H,34,35)/t19-/m0/s1
InChIKeyAFXVZYWVQAOAPM-IBGZPJMESA-N
XLogP4.14
TPSA79.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.59
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-4-[[4-[[4-(4-fluoroanilino)piperidine-1-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

4-(4-cyanoanilino)-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]piperidine-1-carboxamide
CID 23661376
(2S,6R)-4-[[4-[1-[4-(4-fluoroanilino)piperidin-1-yl]-1-oxopropan-2-yl]phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylic acid
CID 68947385
4-(4-fluoroanilino)-N-methyl-N-[4-[[(3R)-3-methylpiperidin-1-yl]methyl]phenyl]cyclohexane-1-carboxamide
CID 152783096
4-(4-fluorophenyl)-N-methyl-N-[4-[[(3R)-3-methylpiperidin-1-yl]methyl]phenyl]piperidine-1-carboxamide
CID 58509859
(2S)-2-methyl-4-[[4-[methyl-(4-pyrimidin-2-ylbenzoyl)amino]phenyl]methyl]piperazine-1-carboxylic acid
CID 67526097
2-(4-chloroanilino)-1-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]ethanone
CID 22264535
4-(3,5-difluoroanilino)-N,N-dimethylpiperidine-1-carboxamide
CID 83202832
5-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-N-methyl-5-oxopentanamide
CID 100634527
4-[4-(cyanomethyl)anilino]-N,N-dimethylpiperidine-1-carboxamide
CID 83268731
N-(4-bromophenyl)-1-[(4-fluorophenyl)methyl]piperidin-4-amine
CID 7346266
4-[4-[2-(4-fluorophenoxy)ethyl]anilino]piperidine-1-carboxylic acid
CID 67327582
4-[[3-[(6-cyano-3-pyridinyl)carbamoylamino]-5-fluorophenyl]methyl]-2-methylpiperazine-1-carboxylic acid
CID 66721483

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[[4-[[4-(4-fluoroanilino)piperidine-1-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid?
The IUPAC name of (2S)-4-[[4-[[4-(4-fluoroanilino)piperidine-1-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid (CID 66670776) is (2S)-4-[[4-[[4-(4-fluoroanilino)piperidine-1-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid.
What is the SMILES notation for (2S)-4-[[4-[[4-(4-fluoroanilino)piperidine-1-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid?
The canonical SMILES for (2S)-4-[[4-[[4-(4-fluoroanilino)piperidine-1-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid is C[C@H]1CN(Cc2ccc(N(C)C(=O)N3CCC(Nc4ccc(F)cc4)CC3)cc2)CCN1C(=O)O.
What is the InChIKey of (2S)-4-[[4-[[4-(4-fluoroanilino)piperidine-1-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid?
The InChIKey is AFXVZYWVQAOAPM-IBGZPJMESA-N. The full InChI is InChI=1S/C26H34FN5O3/c1-19-17-30(15-16-32(19)26(34)35)18-20-3-9-24(10-4-20)29(2)25(33)31-13-11-23(12-14-31)28-22-7-5-21(27)6-8-22/h3-10,19,23,28H,11-18H2,1-2H3,(H,34,35)/t19-/m0/s1.
What are the key properties of (2S)-4-[[4-[[4-(4-fluoroanilino)piperidine-1-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid?
(2S)-4-[[4-[[4-(4-fluoroanilino)piperidine-1-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid has a molecular weight of 483.59 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[[4-[[4-(4-fluoroanilino)piperidine-1-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 66670776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).