(Z)-3-[5-chloro-6-[[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoic acid

C20H27ClFN3O2 — CID 68961945

IUPAC(Z)-3-[5-chloro-6-[[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoic acid
SMILESO=C(O)/C(F)=C/c1cnc(N[C@@H]2CCCN(CC3CCCCC3)C2)c(Cl)c1
InChIInChI=1S/C20H27ClFN3O2/c21-17-9-15(10-18(22)20(26)27)11-23-19(17)24-16-7-4-8-25(13-16)12-14-5-2-1-3-6-14/h9-11,14,16H,1-8,12-13H2,(H,23,24)(H,26,27)/b18-10-/t16-/m1/s1
InChIKeyHHYYCVFDPZPYRS-LTKMBJGESA-N
MW395.91 g/mol
LogP4.59
Rot. Bonds6

About (Z)-3-[5-chloro-6-[[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoic acid

(Z)-3-[5-chloro-6-[[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoic acid (PubChem CID 68961945) has the molecular formula C20H27ClFN3O2 and a molecular weight of 395.91 g/mol. Its IUPAC name is (Z)-3-[5-chloro-6-[[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[5-chloro-6-[[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoic acid
PubChem CID68961945
Molecular FormulaC20H27ClFN3O2
Molecular Weight395.91 g/mol
Exact Mass395.18
IUPAC Name(Z)-3-[5-chloro-6-[[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoic acid
SMILESO=C(O)/C(F)=C/c1cnc(N[C@@H]2CCCN(CC3CCCCC3)C2)c(Cl)c1
InChIInChI=1S/C20H27ClFN3O2/c21-17-9-15(10-18(22)20(26)27)11-23-19(17)24-16-7-4-8-25(13-16)12-14-5-2-1-3-6-14/h9-11,14,16H,1-8,12-13H2,(H,23,24)(H,26,27)/b18-10-/t16-/m1/s1
InChIKeyHHYYCVFDPZPYRS-LTKMBJGESA-N
XLogP4.59
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.91
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[5-chloro-6-[[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoic acid?
The IUPAC name of (Z)-3-[5-chloro-6-[[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoic acid (CID 68961945) is (Z)-3-[5-chloro-6-[[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoic acid.
What is the SMILES notation for (Z)-3-[5-chloro-6-[[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoic acid?
The canonical SMILES for (Z)-3-[5-chloro-6-[[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoic acid is O=C(O)/C(F)=C/c1cnc(N[C@@H]2CCCN(CC3CCCCC3)C2)c(Cl)c1.
What is the InChIKey of (Z)-3-[5-chloro-6-[[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoic acid?
The InChIKey is HHYYCVFDPZPYRS-LTKMBJGESA-N. The full InChI is InChI=1S/C20H27ClFN3O2/c21-17-9-15(10-18(22)20(26)27)11-23-19(17)24-16-7-4-8-25(13-16)12-14-5-2-1-3-6-14/h9-11,14,16H,1-8,12-13H2,(H,23,24)(H,26,27)/b18-10-/t16-/m1/s1.
What are the key properties of (Z)-3-[5-chloro-6-[[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoic acid?
(Z)-3-[5-chloro-6-[[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoic acid has a molecular weight of 395.91 g/mol, XLogP of 4.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[5-chloro-6-[[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoic acid is sourced from PubChem (CID 68961945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).