[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidin-1-yl]-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone

C29H29Cl2F3N4O2 — CID 56592115

IUPAC[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidin-1-yl]-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone
SMILESC[C@]1(COc2ccc(Cl)cn2)CN(C(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)C[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C29H29Cl2F3N4O2/c1-28(18-40-26-9-7-23(31)15-36-26)17-38(16-24(28)19-2-5-22(30)6-3-19)27(39)20-10-12-37(13-11-20)25-8-4-21(14-35-25)29(32,33)34/h2-9,14-15,20,24H,10-13,16-18H2,1H3/t24-,28-/m1/s1
InChIKeyAXZRKMLGUZQSDI-UFHPHHKVSA-N
MW593.48 g/mol
LogP6.73
Rot. Bonds6

About [(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidin-1-yl]-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone

[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidin-1-yl]-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone (PubChem CID 56592115) has the molecular formula C29H29Cl2F3N4O2 and a molecular weight of 593.48 g/mol. Its IUPAC name is [(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidin-1-yl]-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone.

Molecular Properties

Compound Name[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidin-1-yl]-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone
PubChem CID56592115
Molecular FormulaC29H29Cl2F3N4O2
Molecular Weight593.48 g/mol
Exact Mass592.16
IUPAC Name[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidin-1-yl]-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone
SMILESC[C@]1(COc2ccc(Cl)cn2)CN(C(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)C[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C29H29Cl2F3N4O2/c1-28(18-40-26-9-7-23(31)15-36-26)17-38(16-24(28)19-2-5-22(30)6-3-19)27(39)20-10-12-37(13-11-20)25-8-4-21(14-35-25)29(32,33)34/h2-9,14-15,20,24H,10-13,16-18H2,1H3/t24-,28-/m1/s1
InChIKeyAXZRKMLGUZQSDI-UFHPHHKVSA-N
XLogP6.73
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.48
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidin-1-yl]-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone?
The IUPAC name of [(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidin-1-yl]-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone (CID 56592115) is [(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidin-1-yl]-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone.
What is the SMILES notation for [(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidin-1-yl]-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone?
The canonical SMILES for [(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidin-1-yl]-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone is C[C@]1(COc2ccc(Cl)cn2)CN(C(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)C[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of [(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidin-1-yl]-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone?
The InChIKey is AXZRKMLGUZQSDI-UFHPHHKVSA-N. The full InChI is InChI=1S/C29H29Cl2F3N4O2/c1-28(18-40-26-9-7-23(31)15-36-26)17-38(16-24(28)19-2-5-22(30)6-3-19)27(39)20-10-12-37(13-11-20)25-8-4-21(14-35-25)29(32,33)34/h2-9,14-15,20,24H,10-13,16-18H2,1H3/t24-,28-/m1/s1.
What are the key properties of [(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidin-1-yl]-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone?
[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidin-1-yl]-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone has a molecular weight of 593.48 g/mol, XLogP of 6.73, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidin-1-yl]-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone is sourced from PubChem (CID 56592115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).