(2S)-2-amino-N-[[4-fluoro-3-[1-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]-3-methylbutanamide;hydrochloride

C30H36ClF5N4O4 — CID 53260305

IUPAC(2S)-2-amino-N-[[4-fluoro-3-[1-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]-3-methylbutanamide;hydrochloride
SMILESCOCCn1cc(C(=O)N2CCC(c3cc(CNC(=O)[C@@H](N)C(C)C)ccc3F)CC2)c2c(OC(F)(F)F)ccc(F)c21.Cl
InChIInChI=1S/C30H35F5N4O4.ClH/c1-17(2)26(36)28(40)37-15-18-4-5-22(31)20(14-18)19-8-10-38(11-9-19)29(41)21-16-39(12-13-42-3)27-23(32)6-7-24(25(21)27)43-30(33,34)35;/h4-7,14,16-17,19,26H,8-13,15,36H2,1-3H3,(H,37,40);1H/t26-;/m0./s1
InChIKeyLUYKJEWOUCIOSI-SNYZSRNZSA-N
MW647.09 g/mol
LogP5.51
Rot. Bonds10

About (2S)-2-amino-N-[[4-fluoro-3-[1-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]-3-methylbutanamide;hydrochloride

(2S)-2-amino-N-[[4-fluoro-3-[1-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]-3-methylbutanamide;hydrochloride (PubChem CID 53260305) has the molecular formula C30H36ClF5N4O4 and a molecular weight of 647.09 g/mol. Its IUPAC name is (2S)-2-amino-N-[[4-fluoro-3-[1-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]-3-methylbutanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[[4-fluoro-3-[1-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]-3-methylbutanamide;hydrochloride
PubChem CID53260305
Molecular FormulaC30H36ClF5N4O4
Molecular Weight647.09 g/mol
Exact Mass646.23
IUPAC Name(2S)-2-amino-N-[[4-fluoro-3-[1-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]-3-methylbutanamide;hydrochloride
SMILESCOCCn1cc(C(=O)N2CCC(c3cc(CNC(=O)[C@@H](N)C(C)C)ccc3F)CC2)c2c(OC(F)(F)F)ccc(F)c21.Cl
InChIInChI=1S/C30H35F5N4O4.ClH/c1-17(2)26(36)28(40)37-15-18-4-5-22(31)20(14-18)19-8-10-38(11-9-19)29(41)21-16-39(12-13-42-3)27-23(32)6-7-24(25(21)27)43-30(33,34)35;/h4-7,14,16-17,19,26H,8-13,15,36H2,1-3H3,(H,37,40);1H/t26-;/m0./s1
InChIKeyLUYKJEWOUCIOSI-SNYZSRNZSA-N
XLogP5.51
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.09
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-amino-N-[[4-fluoro-3-[1-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]-3-methylbutanamide;hydrochloride with MolForge

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Related Compounds

3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-methoxy-N-methyl-1H-indole-7-carboxamide
CID 507967
3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-methoxy-1H-indole-7-carboxamide
CID 507980
3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-methoxy-1H-indole-7-carbonitrile
CID 44573588
1-(4-benzoylpiperazin-1-yl)-2-(4-methoxy-1H-indol-3-yl)ethane-1,2-dione
CID 506242
1-(4-benzoylpiperazin-1-yl)-2-(4-ethoxy-1H-indol-3-yl)ethane-1,2-dione
CID 506248
1-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-(4-methoxy-1H-indol-3-yl)ethane-1,2-dione
CID 506330
3-(Trifluoroacetyl)-4-[2-(benzylamino)ethoxy]-1H-indole
CID 9928915
2-(5-(4-(4-fluorobenzyl)piperidine-1-carbonyl)-6-methoxy-1H-indol-3-yl)-N,N-dimethyl-2-oxoacetamide
CID 10310740
1-[(3-carbamimidoylphenyl)methyl]-4-methoxy-N-[2-(1-methylpyridin-1-ium-4-yl)ethyl]indole-2-carboxamide;2,2,2-trifluoroacetate
CID 10940660
N-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-3-carboxamide
CID 57873492
N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1-methylindole-3-carboxamide
CID 73437677
N-[(3,4-difluorophenyl)methyl]-2-propan-2-yl-6-propan-2-yloxy-1-(pyridin-2-ylmethyl)indole-3-carboxamide
CID 44159280

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[[4-fluoro-3-[1-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]-3-methylbutanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-[[4-fluoro-3-[1-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]-3-methylbutanamide;hydrochloride (CID 53260305) is (2S)-2-amino-N-[[4-fluoro-3-[1-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]-3-methylbutanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[[4-fluoro-3-[1-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]-3-methylbutanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-[[4-fluoro-3-[1-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]-3-methylbutanamide;hydrochloride is COCCn1cc(C(=O)N2CCC(c3cc(CNC(=O)[C@@H](N)C(C)C)ccc3F)CC2)c2c(OC(F)(F)F)ccc(F)c21.Cl.
What is the InChIKey of (2S)-2-amino-N-[[4-fluoro-3-[1-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]-3-methylbutanamide;hydrochloride?
The InChIKey is LUYKJEWOUCIOSI-SNYZSRNZSA-N. The full InChI is InChI=1S/C30H35F5N4O4.ClH/c1-17(2)26(36)28(40)37-15-18-4-5-22(31)20(14-18)19-8-10-38(11-9-19)29(41)21-16-39(12-13-42-3)27-23(32)6-7-24(25(21)27)43-30(33,34)35;/h4-7,14,16-17,19,26H,8-13,15,36H2,1-3H3,(H,37,40);1H/t26-;/m0./s1.
What are the key properties of (2S)-2-amino-N-[[4-fluoro-3-[1-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]-3-methylbutanamide;hydrochloride?
(2S)-2-amino-N-[[4-fluoro-3-[1-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]-3-methylbutanamide;hydrochloride has a molecular weight of 647.09 g/mol, XLogP of 5.51, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[[4-fluoro-3-[1-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]-3-methylbutanamide;hydrochloride is sourced from PubChem (CID 53260305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).