benzyl-[(3R,4R)-1-(6-chloropyrimidin-4-yl)-4-(2,4,5-trifluorophenyl)piperidin-3-yl]carbamic acid

C23H20ClF3N4O2 — CID 87216668

IUPACbenzyl-[(3R,4R)-1-(6-chloropyrimidin-4-yl)-4-(2,4,5-trifluorophenyl)piperidin-3-yl]carbamic acid
SMILESO=C(O)N(Cc1ccccc1)[C@H]1CN(c2cc(Cl)ncn2)CC[C@@H]1c1cc(F)c(F)cc1F
InChIInChI=1S/C23H20ClF3N4O2/c24-21-10-22(29-13-28-21)30-7-6-15(16-8-18(26)19(27)9-17(16)25)20(12-30)31(23(32)33)11-14-4-2-1-3-5-14/h1-5,8-10,13,15,20H,6-7,11-12H2,(H,32,33)/t15-,20+/m1/s1
InChIKeyAOBYUAUHRWKLCF-QRWLVFNGSA-N
MW476.89 g/mol
LogP5.09
Rot. Bonds5

About benzyl-[(3R,4R)-1-(6-chloropyrimidin-4-yl)-4-(2,4,5-trifluorophenyl)piperidin-3-yl]carbamic acid

benzyl-[(3R,4R)-1-(6-chloropyrimidin-4-yl)-4-(2,4,5-trifluorophenyl)piperidin-3-yl]carbamic acid (PubChem CID 87216668) has the molecular formula C23H20ClF3N4O2 and a molecular weight of 476.89 g/mol. Its IUPAC name is benzyl-[(3R,4R)-1-(6-chloropyrimidin-4-yl)-4-(2,4,5-trifluorophenyl)piperidin-3-yl]carbamic acid.

Molecular Properties

Compound Namebenzyl-[(3R,4R)-1-(6-chloropyrimidin-4-yl)-4-(2,4,5-trifluorophenyl)piperidin-3-yl]carbamic acid
PubChem CID87216668
Molecular FormulaC23H20ClF3N4O2
Molecular Weight476.89 g/mol
Exact Mass476.12
IUPAC Namebenzyl-[(3R,4R)-1-(6-chloropyrimidin-4-yl)-4-(2,4,5-trifluorophenyl)piperidin-3-yl]carbamic acid
SMILESO=C(O)N(Cc1ccccc1)[C@H]1CN(c2cc(Cl)ncn2)CC[C@@H]1c1cc(F)c(F)cc1F
InChIInChI=1S/C23H20ClF3N4O2/c24-21-10-22(29-13-28-21)30-7-6-15(16-8-18(26)19(27)9-17(16)25)20(12-30)31(23(32)33)11-14-4-2-1-3-5-14/h1-5,8-10,13,15,20H,6-7,11-12H2,(H,32,33)/t15-,20+/m1/s1
InChIKeyAOBYUAUHRWKLCF-QRWLVFNGSA-N
XLogP5.09
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.89
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl-[(3R,4R)-1-(6-chloropyrimidin-4-yl)-4-(2,4,5-trifluorophenyl)piperidin-3-yl]carbamic acid?
The IUPAC name of benzyl-[(3R,4R)-1-(6-chloropyrimidin-4-yl)-4-(2,4,5-trifluorophenyl)piperidin-3-yl]carbamic acid (CID 87216668) is benzyl-[(3R,4R)-1-(6-chloropyrimidin-4-yl)-4-(2,4,5-trifluorophenyl)piperidin-3-yl]carbamic acid.
What is the SMILES notation for benzyl-[(3R,4R)-1-(6-chloropyrimidin-4-yl)-4-(2,4,5-trifluorophenyl)piperidin-3-yl]carbamic acid?
The canonical SMILES for benzyl-[(3R,4R)-1-(6-chloropyrimidin-4-yl)-4-(2,4,5-trifluorophenyl)piperidin-3-yl]carbamic acid is O=C(O)N(Cc1ccccc1)[C@H]1CN(c2cc(Cl)ncn2)CC[C@@H]1c1cc(F)c(F)cc1F.
What is the InChIKey of benzyl-[(3R,4R)-1-(6-chloropyrimidin-4-yl)-4-(2,4,5-trifluorophenyl)piperidin-3-yl]carbamic acid?
The InChIKey is AOBYUAUHRWKLCF-QRWLVFNGSA-N. The full InChI is InChI=1S/C23H20ClF3N4O2/c24-21-10-22(29-13-28-21)30-7-6-15(16-8-18(26)19(27)9-17(16)25)20(12-30)31(23(32)33)11-14-4-2-1-3-5-14/h1-5,8-10,13,15,20H,6-7,11-12H2,(H,32,33)/t15-,20+/m1/s1.
What are the key properties of benzyl-[(3R,4R)-1-(6-chloropyrimidin-4-yl)-4-(2,4,5-trifluorophenyl)piperidin-3-yl]carbamic acid?
benzyl-[(3R,4R)-1-(6-chloropyrimidin-4-yl)-4-(2,4,5-trifluorophenyl)piperidin-3-yl]carbamic acid has a molecular weight of 476.89 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[(3R,4R)-1-(6-chloropyrimidin-4-yl)-4-(2,4,5-trifluorophenyl)piperidin-3-yl]carbamic acid is sourced from PubChem (CID 87216668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).