(2S)-2-tert-butyl-4-[[4-[[4-(3-fluorophenyl)piperidine-1-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid

C30H41FN4O3 — CID 66670804

IUPAC(2S)-2-tert-butyl-4-[[4-[[4-(3-fluorophenyl)piperidine-1-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid
SMILESCN(C(=O)N1CCC(c2cccc(F)c2)CC1)c1ccc(CN2CCN(C(=O)O)[C@@](C)(C(C)(C)C)C2)cc1
InChIInChI=1S/C30H41FN4O3/c1-29(2,3)30(4)21-33(17-18-35(30)28(37)38)20-22-9-11-26(12-10-22)32(5)27(36)34-15-13-23(14-16-34)24-7-6-8-25(31)19-24/h6-12,19,23H,13-18,20-21H2,1-5H3,(H,37,38)/t30-/m1/s1
InChIKeyJNUXKJMFSCKTMV-SSEXGKCCSA-N
MW524.68 g/mol
LogP5.86
Rot. Bonds4

About (2S)-2-tert-butyl-4-[[4-[[4-(3-fluorophenyl)piperidine-1-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid

(2S)-2-tert-butyl-4-[[4-[[4-(3-fluorophenyl)piperidine-1-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid (PubChem CID 66670804) has the molecular formula C30H41FN4O3 and a molecular weight of 524.68 g/mol. Its IUPAC name is (2S)-2-tert-butyl-4-[[4-[[4-(3-fluorophenyl)piperidine-1-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-tert-butyl-4-[[4-[[4-(3-fluorophenyl)piperidine-1-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid
PubChem CID66670804
Molecular FormulaC30H41FN4O3
Molecular Weight524.68 g/mol
Exact Mass524.32
IUPAC Name(2S)-2-tert-butyl-4-[[4-[[4-(3-fluorophenyl)piperidine-1-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid
SMILESCN(C(=O)N1CCC(c2cccc(F)c2)CC1)c1ccc(CN2CCN(C(=O)O)[C@@](C)(C(C)(C)C)C2)cc1
InChIInChI=1S/C30H41FN4O3/c1-29(2,3)30(4)21-33(17-18-35(30)28(37)38)20-22-9-11-26(12-10-22)32(5)27(36)34-15-13-23(14-16-34)24-7-6-8-25(31)19-24/h6-12,19,23H,13-18,20-21H2,1-5H3,(H,37,38)/t30-/m1/s1
InChIKeyJNUXKJMFSCKTMV-SSEXGKCCSA-N
XLogP5.86
TPSA67.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.68
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-tert-butyl-4-[[4-[[3-(3-fluorophenoxy)benzoyl]-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid
CID 68696152
(2S)-2-tert-butyl-4-[[4-[(6-chloropyridine-3-carbonyl)-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid
CID 87432388
4-(4-fluorophenyl)-N-methyl-N-[4-[[(3R)-3-methylpiperidin-1-yl]methyl]phenyl]piperidine-1-carboxamide
CID 58509859
N,2-dimethyl-N-[3-[1-[[4-(N-phenylanilino)phenyl]methyl]piperidin-4-yl]phenyl]propanamide
CID 20723045
(2S)-4-[(6-bromo-2-pyridinyl)methyl]-2-tert-butyl-2-methylpiperazine-1-carboxylic acid
CID 87269628
(2S)-4-[[4-[[4-(4-fluoroanilino)piperidine-1-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid
CID 66670776
(2S)-4-[[4-amino-2-(trifluoromethyl)phenyl]methyl]-2-tert-butyl-2-methylpiperazine-1-carboxylic acid
CID 67241522
4-[[4-(3-chlorophenyl)piperidin-1-yl]methyl]benzoic acid
CID 122033759
4-[(3-fluorophenyl)methylamino]-N,N-dimethylpiperidine-1-carboxamide
CID 83201814
4-[3-(aminomethyl)phenyl]piperidine-1-carboxylic acid
CID 22266122
tert-butyl (2S)-4-[[4-[[1-[(3-fluorophenyl)methyl]piperidine-4-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate
CID 59262232
(3R,4R)-N-(4-fluorophenyl)-3-(hydroxymethyl)-N-methyl-4-phenylpiperidine-1-carboxamide
CID 126806042

Frequently Asked Questions

What is the IUPAC name of (2S)-2-tert-butyl-4-[[4-[[4-(3-fluorophenyl)piperidine-1-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid?
The IUPAC name of (2S)-2-tert-butyl-4-[[4-[[4-(3-fluorophenyl)piperidine-1-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid (CID 66670804) is (2S)-2-tert-butyl-4-[[4-[[4-(3-fluorophenyl)piperidine-1-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-tert-butyl-4-[[4-[[4-(3-fluorophenyl)piperidine-1-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid?
The canonical SMILES for (2S)-2-tert-butyl-4-[[4-[[4-(3-fluorophenyl)piperidine-1-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid is CN(C(=O)N1CCC(c2cccc(F)c2)CC1)c1ccc(CN2CCN(C(=O)O)[C@@](C)(C(C)(C)C)C2)cc1.
What is the InChIKey of (2S)-2-tert-butyl-4-[[4-[[4-(3-fluorophenyl)piperidine-1-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid?
The InChIKey is JNUXKJMFSCKTMV-SSEXGKCCSA-N. The full InChI is InChI=1S/C30H41FN4O3/c1-29(2,3)30(4)21-33(17-18-35(30)28(37)38)20-22-9-11-26(12-10-22)32(5)27(36)34-15-13-23(14-16-34)24-7-6-8-25(31)19-24/h6-12,19,23H,13-18,20-21H2,1-5H3,(H,37,38)/t30-/m1/s1.
What are the key properties of (2S)-2-tert-butyl-4-[[4-[[4-(3-fluorophenyl)piperidine-1-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid?
(2S)-2-tert-butyl-4-[[4-[[4-(3-fluorophenyl)piperidine-1-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid has a molecular weight of 524.68 g/mol, XLogP of 5.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-tert-butyl-4-[[4-[[4-(3-fluorophenyl)piperidine-1-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 66670804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).