N-[5-chloro-2-[(3S,4S)-3-(3-chloro-2-fluorophenyl)-2-formyl-4-methyl-1-azaspiro[4.5]decan-4-yl]phenyl]formamide;2-[4-(methylamino)piperidin-1-yl]acetic acid

C32H41Cl2FN4O4 — CID 156861063

IUPACN-[5-chloro-2-[(3S,4S)-3-(3-chloro-2-fluorophenyl)-2-formyl-4-methyl-1-azaspiro[4.5]decan-4-yl]phenyl]formamide;2-[4-(methylamino)piperidin-1-yl]acetic acid
SMILESCNC1CCN(CC(=O)O)CC1.C[C@@]1(c2ccc(Cl)cc2NC=O)[C@@H](c2cccc(Cl)c2F)C(C=O)NC12CCCCC2
InChIInChI=1S/C24H25Cl2FN2O2.C8H16N2O2/c1-23(17-9-8-15(25)12-19(17)28-14-31)21(16-6-5-7-18(26)22(16)27)20(13-30)29-24(23)10-3-2-4-11-24;1-9-7-2-4-10(5-3-7)6-8(11)12/h5-9,12-14,20-21,29H,2-4,10-11H2,1H3,(H,28,31);7,9H,2-6H2,1H3,(H,11,12)/t20?,21-,23+;/m0./s1
InChIKeyUZEGSJFKUPBWSQ-GZBCUCNSSA-N
MW635.61 g/mol
LogP5.37
Rot. Bonds8

About N-[5-chloro-2-[(3S,4S)-3-(3-chloro-2-fluorophenyl)-2-formyl-4-methyl-1-azaspiro[4.5]decan-4-yl]phenyl]formamide;2-[4-(methylamino)piperidin-1-yl]acetic acid

N-[5-chloro-2-[(3S,4S)-3-(3-chloro-2-fluorophenyl)-2-formyl-4-methyl-1-azaspiro[4.5]decan-4-yl]phenyl]formamide;2-[4-(methylamino)piperidin-1-yl]acetic acid (PubChem CID 156861063) has the molecular formula C32H41Cl2FN4O4 and a molecular weight of 635.61 g/mol. Its IUPAC name is N-[5-chloro-2-[(3S,4S)-3-(3-chloro-2-fluorophenyl)-2-formyl-4-methyl-1-azaspiro[4.5]decan-4-yl]phenyl]formamide;2-[4-(methylamino)piperidin-1-yl]acetic acid.

Molecular Properties

Compound NameN-[5-chloro-2-[(3S,4S)-3-(3-chloro-2-fluorophenyl)-2-formyl-4-methyl-1-azaspiro[4.5]decan-4-yl]phenyl]formamide;2-[4-(methylamino)piperidin-1-yl]acetic acid
PubChem CID156861063
Molecular FormulaC32H41Cl2FN4O4
Molecular Weight635.61 g/mol
Exact Mass634.25
IUPAC NameN-[5-chloro-2-[(3S,4S)-3-(3-chloro-2-fluorophenyl)-2-formyl-4-methyl-1-azaspiro[4.5]decan-4-yl]phenyl]formamide;2-[4-(methylamino)piperidin-1-yl]acetic acid
SMILESCNC1CCN(CC(=O)O)CC1.C[C@@]1(c2ccc(Cl)cc2NC=O)[C@@H](c2cccc(Cl)c2F)C(C=O)NC12CCCCC2
InChIInChI=1S/C24H25Cl2FN2O2.C8H16N2O2/c1-23(17-9-8-15(25)12-19(17)28-14-31)21(16-6-5-7-18(26)22(16)27)20(13-30)29-24(23)10-3-2-4-11-24;1-9-7-2-4-10(5-3-7)6-8(11)12/h5-9,12-14,20-21,29H,2-4,10-11H2,1H3,(H,28,31);7,9H,2-6H2,1H3,(H,11,12)/t20?,21-,23+;/m0./s1
InChIKeyUZEGSJFKUPBWSQ-GZBCUCNSSA-N
XLogP5.37
TPSA110.77 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.61
LogP ≤ 55.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[5-chloro-2-[(3S,4S)-3-(3-chloro-2-fluorophenyl)-2-formyl-4-methyl-1-azaspiro[4.5]decan-4-yl]phenyl]formamide;2-[4-(methylamino)piperidin-1-yl]acetic acid with MolForge

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Related Compounds

4-[[(3S,4S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-formamidophenyl)-1-dec-9-ynyl-4-methyl-1-azaspiro[4.5]decane-2-carbonyl]amino]benzoic acid
CID 156860680
(4R)-3-(3-chloro-2-fluorophenyl)-2-(chloromethyl)-4-[4-chloro-2-(methylamino)phenyl]-1-methyl-1-azaspiro[4.5]decane-4-carbaldehyde
CID 166753161
CID 154010944
CID 154010944
CID 176612343
CID 176612343
CID 171053366
CID 171053366
CID 71023224
CID 71023224
CID 158317809
CID 158317809
methyl (2R,3S,4R)-3-(3-chloro-2-fluorophenyl)-4-[4-chloro-2-(methylamino)phenyl]-4-formyl-1,8,8-trimethyl-1-azaspiro[4.5]decane-2-carboxylate
CID 166752991
(S,R,S)-MI-1061
CID 71020672
CID 71465717
CID 71465717
CID 71020646
CID 71020646
CID 118458373
CID 118458373

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-[(3S,4S)-3-(3-chloro-2-fluorophenyl)-2-formyl-4-methyl-1-azaspiro[4.5]decan-4-yl]phenyl]formamide;2-[4-(methylamino)piperidin-1-yl]acetic acid?
The IUPAC name of N-[5-chloro-2-[(3S,4S)-3-(3-chloro-2-fluorophenyl)-2-formyl-4-methyl-1-azaspiro[4.5]decan-4-yl]phenyl]formamide;2-[4-(methylamino)piperidin-1-yl]acetic acid (CID 156861063) is N-[5-chloro-2-[(3S,4S)-3-(3-chloro-2-fluorophenyl)-2-formyl-4-methyl-1-azaspiro[4.5]decan-4-yl]phenyl]formamide;2-[4-(methylamino)piperidin-1-yl]acetic acid.
What is the SMILES notation for N-[5-chloro-2-[(3S,4S)-3-(3-chloro-2-fluorophenyl)-2-formyl-4-methyl-1-azaspiro[4.5]decan-4-yl]phenyl]formamide;2-[4-(methylamino)piperidin-1-yl]acetic acid?
The canonical SMILES for N-[5-chloro-2-[(3S,4S)-3-(3-chloro-2-fluorophenyl)-2-formyl-4-methyl-1-azaspiro[4.5]decan-4-yl]phenyl]formamide;2-[4-(methylamino)piperidin-1-yl]acetic acid is CNC1CCN(CC(=O)O)CC1.C[C@@]1(c2ccc(Cl)cc2NC=O)[C@@H](c2cccc(Cl)c2F)C(C=O)NC12CCCCC2.
What is the InChIKey of N-[5-chloro-2-[(3S,4S)-3-(3-chloro-2-fluorophenyl)-2-formyl-4-methyl-1-azaspiro[4.5]decan-4-yl]phenyl]formamide;2-[4-(methylamino)piperidin-1-yl]acetic acid?
The InChIKey is UZEGSJFKUPBWSQ-GZBCUCNSSA-N. The full InChI is InChI=1S/C24H25Cl2FN2O2.C8H16N2O2/c1-23(17-9-8-15(25)12-19(17)28-14-31)21(16-6-5-7-18(26)22(16)27)20(13-30)29-24(23)10-3-2-4-11-24;1-9-7-2-4-10(5-3-7)6-8(11)12/h5-9,12-14,20-21,29H,2-4,10-11H2,1H3,(H,28,31);7,9H,2-6H2,1H3,(H,11,12)/t20?,21-,23+;/m0./s1.
What are the key properties of N-[5-chloro-2-[(3S,4S)-3-(3-chloro-2-fluorophenyl)-2-formyl-4-methyl-1-azaspiro[4.5]decan-4-yl]phenyl]formamide;2-[4-(methylamino)piperidin-1-yl]acetic acid?
N-[5-chloro-2-[(3S,4S)-3-(3-chloro-2-fluorophenyl)-2-formyl-4-methyl-1-azaspiro[4.5]decan-4-yl]phenyl]formamide;2-[4-(methylamino)piperidin-1-yl]acetic acid has a molecular weight of 635.61 g/mol, XLogP of 5.37, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-[(3S,4S)-3-(3-chloro-2-fluorophenyl)-2-formyl-4-methyl-1-azaspiro[4.5]decan-4-yl]phenyl]formamide;2-[4-(methylamino)piperidin-1-yl]acetic acid is sourced from PubChem (CID 156861063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).