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

C20H27ClFN3O2 — CID 69339018

IUPAC(Z)-3-[5-chloro-6-[[(3R)-3-(cyclohexylmethyl)piperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoic acid
SMILESO=C(O)/C(F)=C/c1cnc(N[C@@]2(CC3CCCCC3)CCCNC2)c(Cl)c1
InChIInChI=1S/C20H27ClFN3O2/c21-16-9-15(10-17(22)19(26)27)12-24-18(16)25-20(7-4-8-23-13-20)11-14-5-2-1-3-6-14/h9-10,12,14,23H,1-8,11,13H2,(H,24,25)(H,26,27)/b17-10-/t20-/m1/s1
InChIKeyOKSIBAMPUGORKU-PLMLNFJUSA-N
MW395.91 g/mol
LogP4.63
Rot. Bonds6

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

(Z)-3-[5-chloro-6-[[(3R)-3-(cyclohexylmethyl)piperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoic acid (PubChem CID 69339018) has the molecular formula C20H27ClFN3O2 and a molecular weight of 395.91 g/mol. Its IUPAC name is (Z)-3-[5-chloro-6-[[(3R)-3-(cyclohexylmethyl)piperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[5-chloro-6-[[(3R)-3-(cyclohexylmethyl)piperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoic acid
PubChem CID69339018
Molecular FormulaC20H27ClFN3O2
Molecular Weight395.91 g/mol
Exact Mass395.18
IUPAC Name(Z)-3-[5-chloro-6-[[(3R)-3-(cyclohexylmethyl)piperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoic acid
SMILESO=C(O)/C(F)=C/c1cnc(N[C@@]2(CC3CCCCC3)CCCNC2)c(Cl)c1
InChIInChI=1S/C20H27ClFN3O2/c21-16-9-15(10-17(22)19(26)27)12-24-18(16)25-20(7-4-8-23-13-20)11-14-5-2-1-3-6-14/h9-10,12,14,23H,1-8,11,13H2,(H,24,25)(H,26,27)/b17-10-/t20-/m1/s1
InChIKeyOKSIBAMPUGORKU-PLMLNFJUSA-N
XLogP4.63
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.91
LogP ≤ 54.63
H-Bond Donors ≤ 53
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)-3-(cyclohexylmethyl)piperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoic acid?
The IUPAC name of (Z)-3-[5-chloro-6-[[(3R)-3-(cyclohexylmethyl)piperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoic acid (CID 69339018) is (Z)-3-[5-chloro-6-[[(3R)-3-(cyclohexylmethyl)piperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoic acid.
What is the SMILES notation for (Z)-3-[5-chloro-6-[[(3R)-3-(cyclohexylmethyl)piperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoic acid?
The canonical SMILES for (Z)-3-[5-chloro-6-[[(3R)-3-(cyclohexylmethyl)piperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoic acid is O=C(O)/C(F)=C/c1cnc(N[C@@]2(CC3CCCCC3)CCCNC2)c(Cl)c1.
What is the InChIKey of (Z)-3-[5-chloro-6-[[(3R)-3-(cyclohexylmethyl)piperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoic acid?
The InChIKey is OKSIBAMPUGORKU-PLMLNFJUSA-N. The full InChI is InChI=1S/C20H27ClFN3O2/c21-16-9-15(10-17(22)19(26)27)12-24-18(16)25-20(7-4-8-23-13-20)11-14-5-2-1-3-6-14/h9-10,12,14,23H,1-8,11,13H2,(H,24,25)(H,26,27)/b17-10-/t20-/m1/s1.
What are the key properties of (Z)-3-[5-chloro-6-[[(3R)-3-(cyclohexylmethyl)piperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoic acid?
(Z)-3-[5-chloro-6-[[(3R)-3-(cyclohexylmethyl)piperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoic acid has a molecular weight of 395.91 g/mol, XLogP of 4.63, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[5-chloro-6-[[(3R)-3-(cyclohexylmethyl)piperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoic acid is sourced from PubChem (CID 69339018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).