cis-(1R,2S)-N-[(4-chloro-3-fluorophenyl)methyl]-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-N-(pyridin-4-ylmethyl)cyclopentan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid

C29H33ClFN3O8 — CID 171670636

IUPACcis-(1R,2S)-N-[(4-chloro-3-fluorophenyl)methyl]-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-N-(pyridin-4-ylmethyl)cyclopentan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCc1cc(C[C@@H]2CCC[C@H]2N(Cc2ccncc2)Cc2ccc(Cl)c(F)c2)on1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C23H25ClFN3O.C6H8O7/c1-16-11-20(29-27-16)13-19-3-2-4-23(19)28(14-17-7-9-26-10-8-17)15-18-5-6-21(24)22(25)12-18;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-12,19,23H,2-4,13-15H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t19-,23+;/m0./s1
InChIKeyLLKIIEOKANYVMI-ADMBKAPUSA-N
MW606.05 g/mol
LogP4.34
Rot. Bonds12

About cis-(1R,2S)-N-[(4-chloro-3-fluorophenyl)methyl]-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-N-(pyridin-4-ylmethyl)cyclopentan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid

cis-(1R,2S)-N-[(4-chloro-3-fluorophenyl)methyl]-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-N-(pyridin-4-ylmethyl)cyclopentan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 171670636) has the molecular formula C29H33ClFN3O8 and a molecular weight of 606.05 g/mol. Its IUPAC name is cis-(1R,2S)-N-[(4-chloro-3-fluorophenyl)methyl]-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-N-(pyridin-4-ylmethyl)cyclopentan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-N-[(4-chloro-3-fluorophenyl)methyl]-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-N-(pyridin-4-ylmethyl)cyclopentan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID171670636
Molecular FormulaC29H33ClFN3O8
Molecular Weight606.05 g/mol
Exact Mass605.19
IUPAC Namecis-(1R,2S)-N-[(4-chloro-3-fluorophenyl)methyl]-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-N-(pyridin-4-ylmethyl)cyclopentan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCc1cc(C[C@@H]2CCC[C@H]2N(Cc2ccncc2)Cc2ccc(Cl)c(F)c2)on1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C23H25ClFN3O.C6H8O7/c1-16-11-20(29-27-16)13-19-3-2-4-23(19)28(14-17-7-9-26-10-8-17)15-18-5-6-21(24)22(25)12-18;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-12,19,23H,2-4,13-15H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t19-,23+;/m0./s1
InChIKeyLLKIIEOKANYVMI-ADMBKAPUSA-N
XLogP4.34
TPSA174.29 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.05
LogP ≤ 54.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze cis-(1R,2S)-N-[(4-chloro-3-fluorophenyl)methyl]-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-N-(pyridin-4-ylmethyl)cyclopentan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-N-[(4-chloro-3-fluorophenyl)methyl]-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-N-(pyridin-4-ylmethyl)cyclopentan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of cis-(1R,2S)-N-[(4-chloro-3-fluorophenyl)methyl]-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-N-(pyridin-4-ylmethyl)cyclopentan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 171670636) is cis-(1R,2S)-N-[(4-chloro-3-fluorophenyl)methyl]-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-N-(pyridin-4-ylmethyl)cyclopentan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for cis-(1R,2S)-N-[(4-chloro-3-fluorophenyl)methyl]-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-N-(pyridin-4-ylmethyl)cyclopentan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for cis-(1R,2S)-N-[(4-chloro-3-fluorophenyl)methyl]-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-N-(pyridin-4-ylmethyl)cyclopentan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid is Cc1cc(C[C@@H]2CCC[C@H]2N(Cc2ccncc2)Cc2ccc(Cl)c(F)c2)on1.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of cis-(1R,2S)-N-[(4-chloro-3-fluorophenyl)methyl]-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-N-(pyridin-4-ylmethyl)cyclopentan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is LLKIIEOKANYVMI-ADMBKAPUSA-N. The full InChI is InChI=1S/C23H25ClFN3O.C6H8O7/c1-16-11-20(29-27-16)13-19-3-2-4-23(19)28(14-17-7-9-26-10-8-17)15-18-5-6-21(24)22(25)12-18;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-12,19,23H,2-4,13-15H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t19-,23+;/m0./s1.
What are the key properties of cis-(1R,2S)-N-[(4-chloro-3-fluorophenyl)methyl]-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-N-(pyridin-4-ylmethyl)cyclopentan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?
cis-(1R,2S)-N-[(4-chloro-3-fluorophenyl)methyl]-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-N-(pyridin-4-ylmethyl)cyclopentan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 606.05 g/mol, XLogP of 4.34, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-N-[(4-chloro-3-fluorophenyl)methyl]-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-N-(pyridin-4-ylmethyl)cyclopentan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 171670636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).